(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

C20H18F4N6O2 — CID 159118666

IUPAC(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
SMILESC=C1N[C@H](C(F)(F)F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C
InChIInChI=1S/C20H18F4N6O2/c1-10-8-31-15-7-30-17-14(5-26-30)11(2)27-16(20(22,23)24)9-32-19-12(3-13(21)4-25-19)6-29(10)18(15)28-17/h3-5,7,10,16,27H,2,6,8-9H2,1H3/t10-,16+/m1/s1
InChIKeyLJHSNLZCXLOKCJ-HWPZZCPQSA-N
MW450.40 g/mol
LogP2.93
Rot. Bonds

About (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

(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 (PubChem CID 159118666) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159118666
Molecular FormulaC20H18F4N6O2
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC Name(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
SMILESC=C1N[C@H](C(F)(F)F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C
InChIInChI=1S/C20H18F4N6O2/c1-10-8-31-15-7-30-17-14(5-26-30)11(2)27-16(20(22,23)24)9-32-19-12(3-13(21)4-25-19)6-29(10)18(15)28-17/h3-5,7,10,16,27H,2,6,8-9H2,1H3/t10-,16+/m1/s1
InChIKeyLJHSNLZCXLOKCJ-HWPZZCPQSA-N
XLogP2.93
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(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
(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
(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
6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 145224737
(3R,12S)-12-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291118
(3R,12R)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291109
(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291105

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1N[C@H](C(F)(F)F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.
What is the InChIKey of (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?
The InChIKey is LJHSNLZCXLOKCJ-HWPZZCPQSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-10-8-31-15-7-30-17-14(5-26-30)11(2)27-16(20(22,23)24)9-32-19-12(3-13(21)4-25-19)6-29(10)18(15)28-17/h3-5,7,10,16,27H,2,6,8-9H2,1H3/t10-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.40 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159118666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).