(10S)-15-amino-5-fluoro-10-methyl-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

C17H16FN7O — CID 146617952

IUPAC(10S)-15-amino-5-fluoro-10-methyl-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]1CNCc2c(N)nn3ccc(nc23)Nc2c(ccc(F)c2C#N)O1
InChIInChI=1S/C17H16FN7O/c1-9-7-21-8-11-16(20)24-25-5-4-14(23-17(11)25)22-15-10(6-19)12(18)2-3-13(15)26-9/h2-5,9,21H,7-8H2,1H3,(H2,20,24)(H,22,23)/t9-/m0/s1
InChIKeyWBIOGRFVKYTAKN-VIFPVBQESA-N
MW353.36 g/mol
LogP1.94
Rot. Bonds

About (10S)-15-amino-5-fluoro-10-methyl-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-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 146617952) has the molecular formula C17H16FN7O and a molecular weight of 353.36 g/mol. Its IUPAC name is (10S)-15-amino-5-fluoro-10-methyl-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-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 CID146617952
Molecular FormulaC17H16FN7O
Molecular Weight353.36 g/mol
Exact Mass353.14
IUPAC Name(10S)-15-amino-5-fluoro-10-methyl-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]1CNCc2c(N)nn3ccc(nc23)Nc2c(ccc(F)c2C#N)O1
InChIInChI=1S/C17H16FN7O/c1-9-7-21-8-11-16(20)24-25-5-4-14(23-17(11)25)22-15-10(6-19)12(18)2-3-13(15)26-9/h2-5,9,21H,7-8H2,1H3,(H2,20,24)(H,22,23)/t9-/m0/s1
InChIKeyWBIOGRFVKYTAKN-VIFPVBQESA-N
XLogP1.94
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (10S)-15-amino-5-fluoro-10-methyl-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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Related Compounds

4-[[[3-[2-(dimethylamino)ethoxy]phenyl]methylamino]methyl]-N,N,1,3-tetramethylpyrazol-5-amine
CID 53539586
3-Fluoro-8-methyl-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaene
CID 136325912
23-Amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile
CID 137084366
(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
(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile
CID 144822381
4-Fluoro-11-methylidene-7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 145552123
(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
CID 173861929
CID 173861929
CID 173978400
CID 173978400
15-Amino-5-fluoro-10-methyl-13-oxo-2-propan-2-yl-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 175609830
15-Amino-2-ethyl-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 175609878
4-[[5-Ethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]amino]-2-fluoro-5-methoxybenzonitrile
CID 176308800

Frequently Asked Questions

What is the IUPAC name of (10S)-15-amino-5-fluoro-10-methyl-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-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 146617952) is (10S)-15-amino-5-fluoro-10-methyl-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-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-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]1CNCc2c(N)nn3ccc(nc23)Nc2c(ccc(F)c2C#N)O1.
What is the InChIKey of (10S)-15-amino-5-fluoro-10-methyl-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 WBIOGRFVKYTAKN-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16FN7O/c1-9-7-21-8-11-16(20)24-25-5-4-14(23-17(11)25)22-15-10(6-19)12(18)2-3-13(15)26-9/h2-5,9,21H,7-8H2,1H3,(H2,20,24)(H,22,23)/t9-/m0/s1.
What are the key properties of (10S)-15-amino-5-fluoro-10-methyl-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-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 353.36 g/mol, XLogP of 1.94, 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-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 146617952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).