(10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile

C17H14FN7O2 — CID 137455311

IUPAC(10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile
SMILESC[C@H]1CNC(=O)c2c(N)nn3ccc(nc23)Nc2c(ccc(F)c2C#N)O1
InChIInChI=1S/C17H14FN7O2/c1-8-7-21-17(26)13-15(20)24-25-5-4-12(23-16(13)25)22-14-9(6-19)10(18)2-3-11(14)27-8/h2-5,8H,7H2,1H3,(H2,20,24)(H,21,26)(H,22,23)/t8-/m0/s1
InChIKeyXPBIPHQJVIRNCS-QMMMGPOBSA-N
MW367.34 g/mol
LogP1.58
Rot. Bonds

About (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile

(10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile (PubChem CID 137455311) has the molecular formula C17H14FN7O2 and a molecular weight of 367.34 g/mol. Its IUPAC name is (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile.

Molecular Properties

Compound Name(10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile
PubChem CID137455311
Molecular FormulaC17H14FN7O2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Name(10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile
SMILESC[C@H]1CNC(=O)c2c(N)nn3ccc(nc23)Nc2c(ccc(F)c2C#N)O1
InChIInChI=1S/C17H14FN7O2/c1-8-7-21-17(26)13-15(20)24-25-5-4-12(23-16(13)25)22-14-9(6-19)10(18)2-3-11(14)27-8/h2-5,8H,7H2,1H3,(H2,20,24)(H,21,26)(H,22,23)/t8-/m0/s1
InChIKeyXPBIPHQJVIRNCS-QMMMGPOBSA-N
XLogP1.58
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
The IUPAC name of (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile (CID 137455311) is (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile.
What is the SMILES notation for (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
The canonical SMILES for (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile is C[C@H]1CNC(=O)c2c(N)nn3ccc(nc23)Nc2c(ccc(F)c2C#N)O1.
What is the InChIKey of (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
The InChIKey is XPBIPHQJVIRNCS-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H14FN7O2/c1-8-7-21-17(26)13-15(20)24-25-5-4-12(23-16(13)25)22-14-9(6-19)10(18)2-3-11(14)27-8/h2-5,8H,7H2,1H3,(H2,20,24)(H,21,26)(H,22,23)/t8-/m0/s1.
What are the key properties of (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile?
(10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile has a molecular weight of 367.34 g/mol, XLogP of 1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-15-amino-5-fluoro-10-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.03,8.017,21]henicosa-1(20),3(8),4,6,14(21),15,18-heptaene-4-carbonitrile is sourced from PubChem (CID 137455311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).