(3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]

C23H23FN6O2 — CID 158230773

IUPAC(3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]
SMILESC=C1NC2(CC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C23H23FN6O2/c1-13-16-9-26-30-11-19-21(27-20(16)30)29(17-3-2-4-18(17)32-19)10-14-7-15(24)8-25-22(14)31-12-23(28-13)5-6-23/h7-9,11,17-18,28H,1-6,10,12H2/t17-,18+/m1/s1
InChIKeyMBYFBOBESDMIFQ-MSOLQXFVSA-N
MW434.48 g/mol
LogP3.07
Rot. Bonds

About (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]

(3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane] (PubChem CID 158230773) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane].

Molecular Properties

Compound Name(3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]
PubChem CID158230773
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name(3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]
SMILESC=C1NC2(CC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C23H23FN6O2/c1-13-16-9-26-30-11-19-21(27-20(16)30)29(17-3-2-4-18(17)32-19)10-14-7-15(24)8-25-22(14)31-12-23(28-13)5-6-23/h7-9,11,17-18,28H,1-6,10,12H2/t17-,18+/m1/s1
InChIKeyMBYFBOBESDMIFQ-MSOLQXFVSA-N
XLogP3.07
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane] with MolForge

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Related Compounds

(3S,7R,18S)-12-fluoro-18-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
CID 146662773
(3S,7R,18R)-12,14-difluoro-18-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene
CID 161170525
(3S,7R,17S)-12,14-difluoro-17-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,18R)-12,14-difluoro-18-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,17S)-12-fluoro-17-methyl-20-methylidene-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,18R)-12-fluoro-18-methyl-20-methylidene-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene;(3S,7R,17S)-12-fluoro-17-methyl-20-methylidene-2,16-dioxa-8,19,23,24,26-pentazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene
CID 165025437
(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene
CID 159118666
(7R,11S,21R)-16-fluoro-21-methyl-12,23-dioxa-1,2,6,14,20,26-hexazahexacyclo[22.3.1.04,27.07,11.013,18.020,25]octacosa-2,4(27),13(18),14,16,24(28),25-heptaen-5-one
CID 149175453
(7R,19S)-13-fluoro-7,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
CID 159704421
(7R,18S)-13-fluoro-7-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18-carboxamide;(7R)-13-fluoro-7-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclobutane];(8S)-13-fluoro-8-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclobutane];(7R)-13-fluoro-7-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclopentane];(8S)-13-fluoro-8-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,1'-cyclopentane];(7R)-1',1',13-trifluoro-7-methyl-5-methylidenespiro[9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene-18,3'-cyclobutane]
CID 159041168
(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]
CID 159624684
9-fluorospiro[13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene-15,1'-cyclopropane]-17-one
CID 156884708
7-(5-fluoro-2-propylphenyl)-5-methylidenespiro[2,4-dihydropyrido[3,2-f][1,4]oxazepine-3,1'-cyclopropane]
CID 139438567
(8S)-11-fluorospiro[5,15-dioxa-2,13,18,22,23,26-hexazapentacyclo[18.5.2.02,8.09,14.023,27]heptacosa-1(26),9(14),10,12,20(27),21-hexaene-17,1'-cyclopropane]-19-one
CID 166696246
tert-butyl N-(3-chloropropyl)carbamate;deuterio(fluoro)methane;ethyl (11S,15R)-16-[[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;ethyl (11S,15R)-16-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate;(3S,7R)-12-fluoro-2,16-dioxa-8,20,24,25,27-pentazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one;methane
CID 157267734

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]?
The IUPAC name of (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane] (CID 158230773) is (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane].
What is the SMILES notation for (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]?
The canonical SMILES for (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane] is C=C1NC2(CC2)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.
What is the InChIKey of (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]?
The InChIKey is MBYFBOBESDMIFQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-13-16-9-26-30-11-19-21(27-20(16)30)29(17-3-2-4-18(17)32-19)10-14-7-15(24)8-25-22(14)31-12-23(28-13)5-6-23/h7-9,11,17-18,28H,1-6,10,12H2/t17-,18+/m1/s1.
What are the key properties of (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane]?
(3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane] has a molecular weight of 434.48 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-12-fluoro-20-methylidenespiro[2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaene-18,1'-cyclopropane] is sourced from PubChem (CID 158230773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).