(4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one

C31H35FN4O3 — CID 10649899

IUPAC(4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCn2ccc3c2C(=O)N(Cc2ccccc2)CC/C3=N\O)CC1
InChIInChI=1S/C31H35FN4O3/c32-26-10-8-24(9-11-26)30(37)25-12-18-34(19-13-25)16-4-5-17-35-20-14-27-28(33-39)15-21-36(31(38)29(27)35)22-23-6-2-1-3-7-23/h1-3,6-11,14,20,25,39H,4-5,12-13,15-19,21-22H2/b33-28+
InChIKeyFXZYCYKBHDFTEJ-PJJLUWSFSA-N
MW530.64 g/mol
LogP5.23
Rot. Bonds9

About (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one

(4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one (PubChem CID 10649899) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name(4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one
PubChem CID10649899
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name(4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCCn2ccc3c2C(=O)N(Cc2ccccc2)CC/C3=N\O)CC1
InChIInChI=1S/C31H35FN4O3/c32-26-10-8-24(9-11-26)30(37)25-12-18-34(19-13-25)16-4-5-17-35-20-14-27-28(33-39)15-21-36(31(38)29(27)35)22-23-6-2-1-3-7-23/h1-3,6-11,14,20,25,39H,4-5,12-13,15-19,21-22H2/b33-28+
InChIKeyFXZYCYKBHDFTEJ-PJJLUWSFSA-N
XLogP5.23
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one (CID 10649899) is (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one is O=C(c1ccc(F)cc1)C1CCN(CCCCn2ccc3c2C(=O)N(Cc2ccccc2)CC/C3=N\O)CC1.
What is the InChIKey of (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is FXZYCYKBHDFTEJ-PJJLUWSFSA-N. The full InChI is InChI=1S/C31H35FN4O3/c32-26-10-8-24(9-11-26)30(37)25-12-18-34(19-13-25)16-4-5-17-35-20-14-27-28(33-39)15-21-36(31(38)29(27)35)22-23-6-2-1-3-7-23/h1-3,6-11,14,20,25,39H,4-5,12-13,15-19,21-22H2/b33-28+.
What are the key properties of (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
(4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 530.64 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-benzyl-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-5,6-dihydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 10649899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).