2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

C30H37FN4O3 — CID 123569195

IUPAC2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILES[H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCN3C(=O)C(CC4CC4)OC3C2)C=N1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C30H37FN4O3/c1-18(2)23(15-25(32)21-7-9-22(31)10-8-21)26-11-4-19(3)24(16-33-26)29(36)34-12-13-35-28(17-34)38-27(30(35)37)14-20-5-6-20/h7-11,15-16,18-20,24,27-28,32H,4-6,12-14,17H2,1-3H3/b23-15-,32-25-
InChIKeyFMQUCYLLQCDYPT-UTEBYQRHSA-N
MW520.65 g/mol
LogP4.58
Rot. Bonds7

About 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one

2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (PubChem CID 123569195) has the molecular formula C30H37FN4O3 and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
PubChem CID123569195
Molecular FormulaC30H37FN4O3
Molecular Weight520.65 g/mol
Exact Mass520.28
IUPAC Name2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
SMILES[H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCN3C(=O)C(CC4CC4)OC3C2)C=N1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C30H37FN4O3/c1-18(2)23(15-25(32)21-7-9-22(31)10-8-21)26-11-4-19(3)24(16-33-26)29(36)34-12-13-35-28(17-34)38-27(30(35)37)14-20-5-6-20/h7-11,15-16,18-20,24,27-28,32H,4-6,12-14,17H2,1-3H3/b23-15-,32-25-
InChIKeyFMQUCYLLQCDYPT-UTEBYQRHSA-N
XLogP4.58
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one (CID 123569195) is 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is [H]/N=C(/C=C(\C1=CCC(C)C(C(=O)N2CCN3C(=O)C(CC4CC4)OC3C2)C=N1)C(C)C)c1ccc(F)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
The InChIKey is FMQUCYLLQCDYPT-UTEBYQRHSA-N. The full InChI is InChI=1S/C30H37FN4O3/c1-18(2)23(15-25(32)21-7-9-22(31)10-8-21)26-11-4-19(3)24(16-33-26)29(36)34-12-13-35-28(17-34)38-27(30(35)37)14-20-5-6-20/h7-11,15-16,18-20,24,27-28,32H,4-6,12-14,17H2,1-3H3/b23-15-,32-25-.
What are the key properties of 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one?
2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one has a molecular weight of 520.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[7-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-4-methyl-4,5-dihydro-3H-azepine-3-carbonyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one is sourced from PubChem (CID 123569195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).