(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

C21H21FN6O3 — CID 149175453

IUPAC(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
SMILESC[C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1O[C@H]1CCC[C@H]1NC4=O
InChIInChI=1S/C21H21FN6O3/c1-11-10-30-17-9-28-18-14(7-24-28)20(29)25-15-3-2-4-16(15)31-21-12(5-13(22)6-23-21)8-27(11)19(17)26-18/h5-7,9,11,15-16H,2-4,8,10H2,1H3,(H,25,29)/t11-,15-,16+/m1/s1
InChIKeyWZWXSIGNEPMCDK-LYRGGWFBSA-N
MW424.44 g/mol
LogP2.09
Rot. Bonds

About (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

(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 (PubChem CID 149175453) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID149175453
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name(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
SMILESC[C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1O[C@H]1CCC[C@H]1NC4=O
InChIInChI=1S/C21H21FN6O3/c1-11-10-30-17-9-28-18-14(7-24-28)20(29)25-15-3-2-4-16(15)31-21-12(5-13(22)6-23-21)8-27(11)19(17)26-18/h5-7,9,11,15-16H,2-4,8,10H2,1H3,(H,25,29)/t11-,15-,16+/m1/s1
InChIKeyWZWXSIGNEPMCDK-LYRGGWFBSA-N
XLogP2.09
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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
(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,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
(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
(6S,14S,18R)-9-fluoro-3,13-dioxa-2,11,19,23,24,27-hexazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449623
(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
(6R,14S,18R)-9-fluoro-3,13-dioxa-2,11,19,23,24,27-hexazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449630
(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
(9S)-14-fluoro-10-oxa-3,18,22,23,26-pentazapentacyclo[17.5.2.04,9.011,16.022,25]hexacosa-1(25),11(16),12,14,19(26),20,23-heptaen-2-one
CID 145224611
(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
(6R,14S,19R)-9-fluoro-3,13,17-trioxa-2,11,20,24,25,28-hexazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 155449552
(3R,12R)-6-fluoro-3,12-dimethyl-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-heptaen-14-one
CID 136953043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1COc2cn3ncc4c3nc2N1Cc1cc(F)cnc1O[C@H]1CCC[C@H]1NC4=O.
What is the InChIKey of (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?
The InChIKey is WZWXSIGNEPMCDK-LYRGGWFBSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-11-10-30-17-9-28-18-14(7-24-28)20(29)25-15-3-2-4-16(15)31-21-12(5-13(22)6-23-21)8-27(11)19(17)26-18/h5-7,9,11,15-16H,2-4,8,10H2,1H3,(H,25,29)/t11-,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.44 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 149175453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).