(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C33H42Cl2N2O3 — CID 159300670

IUPAC(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(=O)C[C@@H]1C[C@H]2C(=O)N(C(CC(C)C)C(=O)CCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C33H42Cl2N2O3/c1-22(2)17-30(32(39)14-11-25-10-13-28(34)29(35)19-25)36-16-15-27(12-9-24-7-5-4-6-8-24)37-21-26(18-23(3)38)20-31(37)33(36)40/h4-8,10,13,19,22,26-27,30-31H,9,11-12,14-18,20-21H2,1-3H3/t26-,27?,30?,31+/m1/s1
InChIKeyFZRMAWRFTRHWFJ-XZWIISDXSA-N
MW585.62 g/mol
LogP6.81
Rot. Bonds12

About (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 159300670) has the molecular formula C33H42Cl2N2O3 and a molecular weight of 585.62 g/mol. Its IUPAC name is (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID159300670
Molecular FormulaC33H42Cl2N2O3
Molecular Weight585.62 g/mol
Exact Mass584.26
IUPAC Name(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(=O)C[C@@H]1C[C@H]2C(=O)N(C(CC(C)C)C(=O)CCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
InChIInChI=1S/C33H42Cl2N2O3/c1-22(2)17-30(32(39)14-11-25-10-13-28(34)29(35)19-25)36-16-15-27(12-9-24-7-5-4-6-8-24)37-21-26(18-23(3)38)20-31(37)33(36)40/h4-8,10,13,19,22,26-27,30-31H,9,11-12,14-18,20-21H2,1-3H3/t26-,27?,30?,31+/m1/s1
InChIKeyFZRMAWRFTRHWFJ-XZWIISDXSA-N
XLogP6.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 159300670) is (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is CC(=O)C[C@@H]1C[C@H]2C(=O)N(C(CC(C)C)C(=O)CCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.
What is the InChIKey of (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is FZRMAWRFTRHWFJ-XZWIISDXSA-N. The full InChI is InChI=1S/C33H42Cl2N2O3/c1-22(2)17-30(32(39)14-11-25-10-13-28(34)29(35)19-25)36-16-15-27(12-9-24-7-5-4-6-8-24)37-21-26(18-23(3)38)20-31(37)33(36)40/h4-8,10,13,19,22,26-27,30-31H,9,11-12,14-18,20-21H2,1-3H3/t26-,27?,30?,31+/m1/s1.
What are the key properties of (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
(8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 585.62 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-2-[(4R)-1-(3,4-dichlorophenyl)-6-methyl-3-oxoheptan-4-yl]-8-(2-oxopropyl)-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 159300670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).