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

C27H35FN4O3 — CID 10576772

IUPAC(4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESCCCN1CC/C(=N\O)c2ccn(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C27H35FN4O3/c1-2-13-32-19-12-24(29-35)23-11-18-31(25(23)27(32)34)15-4-3-14-30-16-9-21(10-17-30)26(33)20-5-7-22(28)8-6-20/h5-8,11,18,21,35H,2-4,9-10,12-17,19H2,1H3/b29-24+
InChIKeySTMXDZNNDHMSMW-RMLRFSFXSA-N
MW482.60 g/mol
LogP4.44
Rot. Bonds9

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

(4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one (PubChem CID 10576772) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name(4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one
PubChem CID10576772
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one
SMILESCCCN1CC/C(=N\O)c2ccn(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2C1=O
InChIInChI=1S/C27H35FN4O3/c1-2-13-32-19-12-24(29-35)23-11-18-31(25(23)27(32)34)15-4-3-14-30-16-9-21(10-17-30)26(33)20-5-7-22(28)8-6-20/h5-8,11,18,21,35H,2-4,9-10,12-17,19H2,1H3/b29-24+
InChIKeySTMXDZNNDHMSMW-RMLRFSFXSA-N
XLogP4.44
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.44
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)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one (CID 10576772) is (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one is CCCN1CC/C(=N\O)c2ccn(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2C1=O.
What is the InChIKey of (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is STMXDZNNDHMSMW-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-2-13-32-19-12-24(29-35)23-11-18-31(25(23)27(32)34)15-4-3-14-30-16-9-21(10-17-30)26(33)20-5-7-22(28)8-6-20/h5-8,11,18,21,35H,2-4,9-10,12-17,19H2,1H3/b29-24+.
What are the key properties of (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one?
(4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 482.60 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-4-hydroxyimino-7-propyl-5,6-dihydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 10576772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).