(6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

C20H21F2N7O — CID 155613975

IUPAC(6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESCC1CCc2ncc(F)cc2[C@@H]2CC(F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1
InChIInChI=1S/C20H21F2N7O/c1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10/h4-6,8,10,12,15H,2-3,7,9H2,1H3,(H2,23,27)(H,25,30)/t10?,12?,15-/m0/s1
InChIKeyXZPONEQAMPPSDY-QHAMSDLMSA-N
MW413.43 g/mol
LogP2.20
Rot. Bonds

About (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

(6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (PubChem CID 155613975) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 g/mol. Its IUPAC name is (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

Molecular Properties

Compound Name(6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
PubChem CID155613975
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC Name(6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESCC1CCc2ncc(F)cc2[C@@H]2CC(F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1
InChIInChI=1S/C20H21F2N7O/c1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10/h4-6,8,10,12,15H,2-3,7,9H2,1H3,(H2,23,27)(H,25,30)/t10?,12?,15-/m0/s1
InChIKeyXZPONEQAMPPSDY-QHAMSDLMSA-N
XLogP2.20
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,6R)-20-amino-4,9,15,15-tetrafluoro-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 155117165
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480543
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 134480505
ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134480577
(6R,15S)-9-fluoro-15-methyl-2,11,17,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-16-one
CID 146209553
(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 156622119
(2S,15R)-9-fluoro-15-methyl-6,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 148870376
9,15-dimethyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 142573846
(2R)-3,4-dihydroxy-2-[(1S)-1-hydroxypropyl]-2H-furan-5-one;(6R,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 159889898
(15R)-13,13,14,14-tetradeuterio-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 156622113
4-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylic acid
CID 147626986
(6R)-9-fluoro-16-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 118530185

Frequently Asked Questions

What is the IUPAC name of (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The IUPAC name of (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 155613975) is (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.
What is the SMILES notation for (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The canonical SMILES for (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is CC1CCc2ncc(F)cc2[C@@H]2CC(F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1.
What is the InChIKey of (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The InChIKey is XZPONEQAMPPSDY-QHAMSDLMSA-N. The full InChI is InChI=1S/C20H21F2N7O/c1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10/h4-6,8,10,12,15H,2-3,7,9H2,1H3,(H2,23,27)(H,25,30)/t10?,12?,15-/m0/s1.
What are the key properties of (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
(6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one has a molecular weight of 413.43 g/mol, XLogP of 2.20, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is sourced from PubChem (CID 155613975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).