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

C22H28FN5O2 — CID 91612281

IUPAC5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1C(N=O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C22H28FN5O2/c1-25-11-7-19-21(25)20(24-30)8-12-28(22(19)29)10-2-9-26-13-15-27(16-14-26)18-5-3-17(23)4-6-18/h3-7,11,20H,2,8-10,12-16H2,1H3
InChIKeyIZELQIDNSFSAMN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.03
Rot. Bonds6

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

5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 91612281) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID91612281
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1C(N=O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O
InChIInChI=1S/C22H28FN5O2/c1-25-11-7-19-21(25)20(24-30)8-12-28(22(19)29)10-2-9-26-13-15-27(16-14-26)18-5-3-17(23)4-6-18/h3-7,11,20H,2,8-10,12-16H2,1H3
InChIKeyIZELQIDNSFSAMN-UHFFFAOYSA-N
XLogP3.03
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 91612281) is 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is Cn1ccc2c1C(N=O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O.
What is the InChIKey of 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is IZELQIDNSFSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-25-11-7-19-21(25)20(24-30)8-12-28(22(19)29)10-2-9-26-13-15-27(16-14-26)18-5-3-17(23)4-6-18/h3-7,11,20H,2,8-10,12-16H2,1H3.
What are the key properties of 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 413.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-methyl-8-nitroso-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 91612281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).