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

C24H29FN4O2 — CID 22444498

IUPAC8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
SMILESCCCN1CCC(N2CCC(c3noc4cc(F)ccc34)CC2)c2cn(C)cc2C1=O
InChIInChI=1S/C24H29FN4O2/c1-3-9-29-12-8-21(19-14-27(2)15-20(19)24(29)30)28-10-6-16(7-11-28)23-18-5-4-17(25)13-22(18)31-26-23/h4-5,13-16,21H,3,6-12H2,1-2H3
InChIKeyDOTXGEDRTMPPRH-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.48
Rot. Bonds4

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

8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one (PubChem CID 22444498) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one.

Molecular Properties

Compound Name8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
PubChem CID22444498
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
SMILESCCCN1CCC(N2CCC(c3noc4cc(F)ccc34)CC2)c2cn(C)cc2C1=O
InChIInChI=1S/C24H29FN4O2/c1-3-9-29-12-8-21(19-14-27(2)15-20(19)24(29)30)28-10-6-16(7-11-28)23-18-5-4-17(25)13-22(18)31-26-23/h4-5,13-16,21H,3,6-12H2,1-2H3
InChIKeyDOTXGEDRTMPPRH-UHFFFAOYSA-N
XLogP4.48
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-fluoro-3-[1-[2-[(2S)-1-isoquinolin-4-ylsulfonylpyrrolidin-2-yl]ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 145985050
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
US10745401, Example 4
CID 146344053
US10745401, Example 119
CID 146344657
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrrol-1-ylbenzamide
CID 25206538
US10745401, Example 5
CID 146343629
US10745401, Example 6
CID 146343630
US10745401, Example 122
CID 146344048
US10745401, Example 121
CID 146344050
US10745401, Example 141
CID 146344664
US10745401, Example 84
CID 146641085
US10745401, Example 140
CID 146641095

Frequently Asked Questions

What is the IUPAC name of 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
The IUPAC name of 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one (CID 22444498) is 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one.
What is the SMILES notation for 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
The canonical SMILES for 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one is CCCN1CCC(N2CCC(c3noc4cc(F)ccc34)CC2)c2cn(C)cc2C1=O.
What is the InChIKey of 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
The InChIKey is DOTXGEDRTMPPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-3-9-29-12-8-21(19-14-27(2)15-20(19)24(29)30)28-10-6-16(7-11-28)23-18-5-4-17(25)13-22(18)31-26-23/h4-5,13-16,21H,3,6-12H2,1-2H3.
What are the key properties of 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one?
8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one has a molecular weight of 424.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one is sourced from PubChem (CID 22444498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).