methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C22H25F2N7O3 — CID 155029046

IUPACmethyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CC(F)(F)C1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C22H25F2N7O3/c1-34-21(33)27-12-6-7-13-16(8-12)28-15(20(32)31-10-22(23,24)11-31)5-3-2-4-14(26)19-29-17(9-25)18(13)30-19/h6-8,14-15,28H,2-5,10-11,26H2,1H3,(H,27,33)(H,29,30)/t14-,15+/m0/s1
InChIKeyKHPOVPANVQSDIQ-LSDHHAIUSA-N
MW473.48 g/mol
LogP2.96
Rot. Bonds2

About methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 155029046) has the molecular formula C22H25F2N7O3 and a molecular weight of 473.48 g/mol. Its IUPAC name is methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID155029046
Molecular FormulaC22H25F2N7O3
Molecular Weight473.48 g/mol
Exact Mass473.20
IUPAC Namemethyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CC(F)(F)C1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1
InChIInChI=1S/C22H25F2N7O3/c1-34-21(33)27-12-6-7-13-16(8-12)28-15(20(32)31-10-22(23,24)11-31)5-3-2-4-14(26)19-29-17(9-25)18(13)30-19/h6-8,14-15,28H,2-5,10-11,26H2,1H3,(H,27,33)(H,29,30)/t14-,15+/m0/s1
InChIKeyKHPOVPANVQSDIQ-LSDHHAIUSA-N
XLogP2.96
TPSA149.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate 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

methyl N-[(14S)-14-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 145977265
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-1-methylazetidine-3-carboxamide
CID 162654809
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-2-(dimethylamino)acetamide
CID 162655376
methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 66745096
methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 66743843
methyl N-[15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 66743844
((S)-14-Amino-17-fluoro-9-oxo-8,16,18-triaza-tricyclo[13.2.1.02,7]octadeca-1 (17),2,4,6,15(18)-pentaen-5-yl)-carbamic acid methyl ester
CID 66743992
methyl N-(14-amino-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl)carbamate
CID 66743993
methyl N-[(12E,15S)-15-[(2,6-difluoro-4-methylbenzoyl)amino]-18-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
CID 68097174
methyl N-[(15S)-15-[[2,6-difluoro-4-(fluoromethyl)benzoyl]amino]-18-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]carbamate
CID 68097187
methyl N-[(15S)-15-[(4R)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 71260309
methyl N-[(12E,15S)-15-[(4S)-4-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-diazinan-1-yl]-18-cyano-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 71260359

Frequently Asked Questions

What is the IUPAC name of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 155029046) is methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)N1CC(F)(F)C1)CCCC[C@H](N)c1nc(C#N)c-2[nH]1.
What is the InChIKey of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is KHPOVPANVQSDIQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H25F2N7O3/c1-34-21(33)27-12-6-7-13-16(8-12)28-15(20(32)31-10-22(23,24)11-31)5-3-2-4-14(26)19-29-17(9-25)18(13)30-19/h6-8,14-15,28H,2-5,10-11,26H2,1H3,(H,27,33)(H,29,30)/t14-,15+/m0/s1.
What are the key properties of methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 473.48 g/mol, XLogP of 2.96, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,14S)-14-amino-17-cyano-9-(3,3-difluoroazetidine-1-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 155029046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).