1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C27H32N6O3 — CID 118757635

IUPAC1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(c1cccnc1)C1CCCN(Cc2ccc3c(c2)CN(C(=O)CCCn2cncn2)CCO3)C1
InChIInChI=1S/C27H32N6O3/c34-26(6-3-11-33-20-29-19-30-33)32-12-13-36-25-8-7-21(14-24(25)18-32)16-31-10-2-5-23(17-31)27(35)22-4-1-9-28-15-22/h1,4,7-9,14-15,19-20,23H,2-3,5-6,10-13,16-18H2
InChIKeyGHDGTMBZSSJNSK-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.97
Rot. Bonds8

About 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 118757635) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID118757635
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(c1cccnc1)C1CCCN(Cc2ccc3c(c2)CN(C(=O)CCCn2cncn2)CCO3)C1
InChIInChI=1S/C27H32N6O3/c34-26(6-3-11-33-20-29-19-30-33)32-12-13-36-25-8-7-21(14-24(25)18-32)16-31-10-2-5-23(17-31)27(35)22-4-1-9-28-15-22/h1,4,7-9,14-15,19-20,23H,2-3,5-6,10-13,16-18H2
InChIKeyGHDGTMBZSSJNSK-UHFFFAOYSA-N
XLogP2.97
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213967
pyridin-3-yl-[(3R)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213964
pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone
CID 118759888
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45166002
1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 118754201
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 31338497
[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25450432
1-[[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 126462596
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 29218215

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 118757635) is 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(c1cccnc1)C1CCCN(Cc2ccc3c(c2)CN(C(=O)CCCn2cncn2)CCO3)C1.
What is the InChIKey of 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is GHDGTMBZSSJNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c34-26(6-3-11-33-20-29-19-30-33)32-12-13-36-25-8-7-21(14-24(25)18-32)16-31-10-2-5-23(17-31)27(35)22-4-1-9-28-15-22/h1,4,7-9,14-15,19-20,23H,2-3,5-6,10-13,16-18H2.
What are the key properties of 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 488.59 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 118757635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).