8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide

C25H22FN9O2 — CID 135343038

IUPAC8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide
SMILESCN(C(=O)c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F)c1cccc(=O)[nH]1
InChIInChI=1S/C25H22FN9O2/c1-33(20-3-2-4-22(36)31-20)25(37)16-9-14-10-18(29-12-17(14)24(27)23(16)26)30-19-11-15-5-7-34-8-6-28-21(34)13-35(15)32-19/h2-4,6,8-12H,5,7,13,27H2,1H3,(H,31,36)(H,29,30,32)
InChIKeyQLWVSCVJWFVWHH-UHFFFAOYSA-N
MW499.51 g/mol
LogP2.66
Rot. Bonds4

About 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide

8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide (PubChem CID 135343038) has the molecular formula C25H22FN9O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide
PubChem CID135343038
Molecular FormulaC25H22FN9O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide
SMILESCN(C(=O)c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F)c1cccc(=O)[nH]1
InChIInChI=1S/C25H22FN9O2/c1-33(20-3-2-4-22(36)31-20)25(37)16-9-14-10-18(29-12-17(14)24(27)23(16)26)30-19-11-15-5-7-34-8-6-28-21(34)13-35(15)32-19/h2-4,6,8-12H,5,7,13,27H2,1H3,(H,31,36)(H,29,30,32)
InChIKeyQLWVSCVJWFVWHH-UHFFFAOYSA-N
XLogP2.66
TPSA139.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide?
The IUPAC name of 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide (CID 135343038) is 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide?
The canonical SMILES for 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide is CN(C(=O)c1cc2cc(Nc3cc4n(n3)Cc3nccn3CC4)ncc2c(N)c1F)c1cccc(=O)[nH]1.
What is the InChIKey of 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide?
The InChIKey is QLWVSCVJWFVWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN9O2/c1-33(20-3-2-4-22(36)31-20)25(37)16-9-14-10-18(29-12-17(14)24(27)23(16)26)30-19-11-15-5-7-34-8-6-28-21(34)13-35(15)32-19/h2-4,6,8-12H,5,7,13,27H2,1H3,(H,31,36)(H,29,30,32).
What are the key properties of 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide?
8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-fluoro-N-methyl-N-(6-oxo-1H-pyridin-2-yl)-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 135343038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).