(4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

C27H31FN4O4 — CID 71056544

IUPAC(4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
SMILESCCC(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C27H31FN4O4/c1-2-24(33)30-22-17-31(25(34)14-18-6-4-3-5-7-18)16-21-12-13-23(32(21)27(22)36)26(35)29-15-19-8-10-20(28)11-9-19/h3-11,21-23H,2,12-17H2,1H3,(H,29,35)(H,30,33)/t21?,22-,23-/m0/s1
InChIKeyVZWGHEBIEIZFJN-KXNJDZORSA-N
MW494.57 g/mol
LogP1.78
Rot. Bonds7

About (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

(4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide (PubChem CID 71056544) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
PubChem CID71056544
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name(4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
SMILESCCC(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O
InChIInChI=1S/C27H31FN4O4/c1-2-24(33)30-22-17-31(25(34)14-18-6-4-3-5-7-18)16-21-12-13-23(32(21)27(22)36)26(35)29-15-19-8-10-20(28)11-9-19/h3-11,21-23H,2,12-17H2,1H3,(H,29,35)(H,30,33)/t21?,22-,23-/m0/s1
InChIKeyVZWGHEBIEIZFJN-KXNJDZORSA-N
XLogP1.78
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
The IUPAC name of (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide (CID 71056544) is (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide.
What is the SMILES notation for (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
The canonical SMILES for (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide is CCC(=O)N[C@H]1CN(C(=O)Cc2ccccc2)CC2CC[C@@H](C(=O)NCc3ccc(F)cc3)N2C1=O.
What is the InChIKey of (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
The InChIKey is VZWGHEBIEIZFJN-KXNJDZORSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-2-24(33)30-22-17-31(25(34)14-18-6-4-3-5-7-18)16-21-12-13-23(32(21)27(22)36)26(35)29-15-19-8-10-20(28)11-9-19/h3-11,21-23H,2,12-17H2,1H3,(H,29,35)(H,30,33)/t21?,22-,23-/m0/s1.
What are the key properties of (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide?
(4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-N-[(4-fluorophenyl)methyl]-5-oxo-2-(2-phenylacetyl)-4-(propanoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 71056544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).