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

C24H33ClN4O2 — CID 22738015

IUPAC5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCn1ccc2c1C(OC)CCN(CCCN1CCN(c3ccc(Cl)cc3)CC1)C2=O
InChIInChI=1S/C24H33ClN4O2/c1-3-27-13-9-21-23(27)22(31-2)10-14-29(24(21)30)12-4-11-26-15-17-28(18-16-26)20-7-5-19(25)6-8-20/h5-9,13,22H,3-4,10-12,14-18H2,1-2H3
InChIKeyBHXFFICJMRNJBX-UHFFFAOYSA-N
MW445.01 g/mol
LogP3.91
Rot. Bonds7

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

5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 22738015) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID22738015
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC Name5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCn1ccc2c1C(OC)CCN(CCCN1CCN(c3ccc(Cl)cc3)CC1)C2=O
InChIInChI=1S/C24H33ClN4O2/c1-3-27-13-9-21-23(27)22(31-2)10-14-29(24(21)30)12-4-11-26-15-17-28(18-16-26)20-7-5-19(25)6-8-20/h5-9,13,22H,3-4,10-12,14-18H2,1-2H3
InChIKeyBHXFFICJMRNJBX-UHFFFAOYSA-N
XLogP3.91
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 22738015) is 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is CCn1ccc2c1C(OC)CCN(CCCN1CCN(c3ccc(Cl)cc3)CC1)C2=O.
What is the InChIKey of 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is BHXFFICJMRNJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2/c1-3-27-13-9-21-23(27)22(31-2)10-14-29(24(21)30)12-4-11-26-15-17-28(18-16-26)20-7-5-19(25)6-8-20/h5-9,13,22H,3-4,10-12,14-18H2,1-2H3.
What are the key properties of 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 445.01 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-8-methoxy-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22738015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).