N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide

C27H23F2N3O2 — CID 58286926

IUPACN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccncc1-n1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C27H23F2N3O2/c1-15-11-12-30-14-22(15)32-16(2)23(20-7-4-8-21(29)24(20)27(32)34)26(33)31-25(17-9-10-17)18-5-3-6-19(28)13-18/h3-8,11-14,17,25H,9-10H2,1-2H3,(H,31,33)/t25-/m0/s1
InChIKeyFSVHXUCRVZFZJX-VWLOTQADSA-N
MW459.50 g/mol
LogP5.16
Rot. Bonds5

About N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide

N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 58286926) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID58286926
Molecular FormulaC27H23F2N3O2
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC NameN-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccncc1-n1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C27H23F2N3O2/c1-15-11-12-30-14-22(15)32-16(2)23(20-7-4-8-21(29)24(20)27(32)34)26(33)31-25(17-9-10-17)18-5-3-6-19(28)13-18/h3-8,11-14,17,25H,9-10H2,1-2H3,(H,31,33)/t25-/m0/s1
InChIKeyFSVHXUCRVZFZJX-VWLOTQADSA-N
XLogP5.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide (CID 58286926) is N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide is Cc1ccncc1-n1c(C)c(C(=O)N[C@H](c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O.
What is the InChIKey of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is FSVHXUCRVZFZJX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c1-15-11-12-30-14-22(15)32-16(2)23(20-7-4-8-21(29)24(20)27(32)34)26(33)31-25(17-9-10-17)18-5-3-6-19(28)13-18/h3-8,11-14,17,25H,9-10H2,1-2H3,(H,31,33)/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide?
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 58286926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).