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

C26H33FN4O2 — CID 22737904

IUPAC1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCn1cc(C)c2c1CCCN(CCCN1CCC(c3noc4cc(F)ccc34)CC1)C2=O
InChIInChI=1S/C26H33FN4O2/c1-3-30-17-18(2)24-22(30)6-4-12-31(26(24)32)13-5-11-29-14-9-19(10-15-29)25-21-8-7-20(27)16-23(21)33-28-25/h7-8,16-17,19H,3-6,9-15H2,1-2H3
InChIKeyUGQNXEGPFIXEHJ-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.75
Rot. Bonds6

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

1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 22737904) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID22737904
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCCn1cc(C)c2c1CCCN(CCCN1CCC(c3noc4cc(F)ccc34)CC1)C2=O
InChIInChI=1S/C26H33FN4O2/c1-3-30-17-18(2)24-22(30)6-4-12-31(26(24)32)13-5-11-29-14-9-19(10-15-29)25-21-8-7-20(27)16-23(21)33-28-25/h7-8,16-17,19H,3-6,9-15H2,1-2H3
InChIKeyUGQNXEGPFIXEHJ-UHFFFAOYSA-N
XLogP4.75
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 170960894
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methyl-3,4,5,6-tetrahydroisoquinolin-1-one
CID 146669290
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 156540523
2-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 168985992
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 129103325
3-ethyl-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentan-3-ol
CID 18467342
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
6-fluoro-3-[1-[3-[4-(2-piperidin-1-ylethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164615296
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 22737904) is 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is CCn1cc(C)c2c1CCCN(CCCN1CCC(c3noc4cc(F)ccc34)CC1)C2=O.
What is the InChIKey of 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is UGQNXEGPFIXEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-3-30-17-18(2)24-22(30)6-4-12-31(26(24)32)13-5-11-29-14-9-19(10-15-29)25-21-8-7-20(27)16-23(21)33-28-25/h7-8,16-17,19H,3-6,9-15H2,1-2H3.
What are the key properties of 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 452.57 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 22737904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).