7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

C23H31FN4O2 — CID 22444536

IUPAC7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCCN1CC(N2CCN(c3ccc(F)cc3)CC2)C(OC)c2c(ccn2C)C1=O
InChIInChI=1S/C23H31FN4O2/c1-4-10-28-16-20(22(30-3)21-19(23(28)29)9-11-25(21)2)27-14-12-26(13-15-27)18-7-5-17(24)6-8-18/h5-9,11,20,22H,4,10,12-16H2,1-3H3
InChIKeyDFNXMKOEWKJFLC-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.91
Rot. Bonds5

About 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 22444536) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID22444536
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCCN1CC(N2CCN(c3ccc(F)cc3)CC2)C(OC)c2c(ccn2C)C1=O
InChIInChI=1S/C23H31FN4O2/c1-4-10-28-16-20(22(30-3)21-19(23(28)29)9-11-25(21)2)27-14-12-26(13-15-27)18-7-5-17(24)6-8-18/h5-9,11,20,22H,4,10,12-16H2,1-3H3
InChIKeyDFNXMKOEWKJFLC-UHFFFAOYSA-N
XLogP2.91
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 22444536) is 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is CCCN1CC(N2CCN(c3ccc(F)cc3)CC2)C(OC)c2c(ccn2C)C1=O.
What is the InChIKey of 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is DFNXMKOEWKJFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-4-10-28-16-20(22(30-3)21-19(23(28)29)9-11-25(21)2)27-14-12-26(13-15-27)18-7-5-17(24)6-8-18/h5-9,11,20,22H,4,10,12-16H2,1-3H3.
What are the key properties of 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 414.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)piperazin-1-yl]-8-methoxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22444536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).