(10S)-15-amino-2-(cyclopropylmethyl)-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

C21H20FN7O2 — CID 146616893

IUPAC(10S)-15-amino-2-(cyclopropylmethyl)-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)N(CC2CC2)c2c(ccc(F)c2C#N)O1
InChIInChI=1S/C21H20FN7O2/c1-11-9-25-21(30)17-19(24)27-29-7-6-16(26-20(17)29)28(10-12-2-3-12)18-13(8-23)14(22)4-5-15(18)31-11/h4-7,11-12H,2-3,9-10H2,1H3,(H2,24,27)(H,25,30)/t11-/m0/s1
InChIKeyKVEHYQVSBTWJIO-NSHDSACASA-N
MW421.44 g/mol
LogP2.38
Rot. Bonds2

About (10S)-15-amino-2-(cyclopropylmethyl)-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-2-(cyclopropylmethyl)-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 146616893) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is (10S)-15-amino-2-(cyclopropylmethyl)-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-2-(cyclopropylmethyl)-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 CID146616893
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name(10S)-15-amino-2-(cyclopropylmethyl)-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)N(CC2CC2)c2c(ccc(F)c2C#N)O1
InChIInChI=1S/C21H20FN7O2/c1-11-9-25-21(30)17-19(24)27-29-7-6-16(26-20(17)29)28(10-12-2-3-12)18-13(8-23)14(22)4-5-15(18)31-11/h4-7,11-12H,2-3,9-10H2,1H3,(H2,24,27)(H,25,30)/t11-/m0/s1
InChIKeyKVEHYQVSBTWJIO-NSHDSACASA-N
XLogP2.38
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S)-15-amino-2-(cyclopropylmethyl)-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

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Frequently Asked Questions

What is the IUPAC name of (10S)-15-amino-2-(cyclopropylmethyl)-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-2-(cyclopropylmethyl)-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 146616893) is (10S)-15-amino-2-(cyclopropylmethyl)-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-2-(cyclopropylmethyl)-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-2-(cyclopropylmethyl)-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)N(CC2CC2)c2c(ccc(F)c2C#N)O1.
What is the InChIKey of (10S)-15-amino-2-(cyclopropylmethyl)-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 KVEHYQVSBTWJIO-NSHDSACASA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-11-9-25-21(30)17-19(24)27-29-7-6-16(26-20(17)29)28(10-12-2-3-12)18-13(8-23)14(22)4-5-15(18)31-11/h4-7,11-12H,2-3,9-10H2,1H3,(H2,24,27)(H,25,30)/t11-/m0/s1.
What are the key properties of (10S)-15-amino-2-(cyclopropylmethyl)-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-2-(cyclopropylmethyl)-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 421.44 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-15-amino-2-(cyclopropylmethyl)-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 146616893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).