1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

C31H35FN4O3 — CID 22738055

IUPAC1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1cn(Cc2ccccc2)c2c1C(=O)N(CCCN1CCC(c3noc4cc(F)ccc34)CC1)CCC2O
InChIInChI=1S/C31H35FN4O3/c1-21-19-36(20-22-6-3-2-4-7-22)30-26(37)12-17-35(31(38)28(21)30)14-5-13-34-15-10-23(11-16-34)29-25-9-8-24(32)18-27(25)39-33-29/h2-4,6-9,18-19,23,26,37H,5,10-17,20H2,1H3
InChIKeyVDZXNBBUNMSCQT-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.27
Rot. Bonds7

About 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 22738055) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID22738055
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCc1cn(Cc2ccccc2)c2c1C(=O)N(CCCN1CCC(c3noc4cc(F)ccc34)CC1)CCC2O
InChIInChI=1S/C31H35FN4O3/c1-21-19-36(20-22-6-3-2-4-7-22)30-26(37)12-17-35(31(38)28(21)30)14-5-13-34-15-10-23(11-16-34)29-25-9-8-24(32)18-27(25)39-33-29/h2-4,6-9,18-19,23,26,37H,5,10-17,20H2,1H3
InChIKeyVDZXNBBUNMSCQT-UHFFFAOYSA-N
XLogP5.27
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 22738055) is 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is Cc1cn(Cc2ccccc2)c2c1C(=O)N(CCCN1CCC(c3noc4cc(F)ccc34)CC1)CCC2O.
What is the InChIKey of 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is VDZXNBBUNMSCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-21-19-36(20-22-6-3-2-4-7-22)30-26(37)12-17-35(31(38)28(21)30)14-5-13-34-15-10-23(11-16-34)29-25-9-8-24(32)18-27(25)39-33-29/h2-4,6-9,18-19,23,26,37H,5,10-17,20H2,1H3.
What are the key properties of 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 530.64 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22738055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).