N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide

C30H28F2N4O4 — CID 45376438

IUPACN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1cccc(F)c1)C1CCC1)c1c(CN2CCCC2=O)n(Cc2ncco2)c(=O)c2c(F)cccc12
InChIInChI=1S/C30H28F2N4O4/c31-20-8-2-7-19(15-20)28(18-5-1-6-18)34-29(38)27-21-9-3-10-22(32)26(21)30(39)36(17-24-33-12-14-40-24)23(27)16-35-13-4-11-25(35)37/h2-3,7-10,12,14-15,18,28H,1,4-6,11,13,16-17H2,(H,34,38)/t28-/m0/s1
InChIKeyKYUBCENVMFDQTN-NDEPHWFRSA-N
MW546.57 g/mol
LogP4.71
Rot. Bonds8

About N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide

N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide (PubChem CID 45376438) has the molecular formula C30H28F2N4O4 and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide
PubChem CID45376438
Molecular FormulaC30H28F2N4O4
Molecular Weight546.57 g/mol
Exact Mass546.21
IUPAC NameN-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1cccc(F)c1)C1CCC1)c1c(CN2CCCC2=O)n(Cc2ncco2)c(=O)c2c(F)cccc12
InChIInChI=1S/C30H28F2N4O4/c31-20-8-2-7-19(15-20)28(18-5-1-6-18)34-29(38)27-21-9-3-10-22(32)26(21)30(39)36(17-24-33-12-14-40-24)23(27)16-35-13-4-11-25(35)37/h2-3,7-10,12,14-15,18,28H,1,4-6,11,13,16-17H2,(H,34,38)/t28-/m0/s1
InChIKeyKYUBCENVMFDQTN-NDEPHWFRSA-N
XLogP4.71
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide (CID 45376438) is N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide is O=C(N[C@H](c1cccc(F)c1)C1CCC1)c1c(CN2CCCC2=O)n(Cc2ncco2)c(=O)c2c(F)cccc12.
What is the InChIKey of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide?
The InChIKey is KYUBCENVMFDQTN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28F2N4O4/c31-20-8-2-7-19(15-20)28(18-5-1-6-18)34-29(38)27-21-9-3-10-22(32)26(21)30(39)36(17-24-33-12-14-40-24)23(27)16-35-13-4-11-25(35)37/h2-3,7-10,12,14-15,18,28H,1,4-6,11,13,16-17H2,(H,34,38)/t28-/m0/s1.
What are the key properties of N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide?
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide has a molecular weight of 546.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(1,3-oxazol-2-ylmethyl)-1-oxo-3-[(2-oxopyrrolidin-1-yl)methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 45376438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).