1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

C28H34N4O3 — CID 45224468

IUPAC1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)CCN2Cc3ccccc3OC(c3ccccc3)C2)CC1
InChIInChI=1S/C28H34N4O3/c1-30-18-14-29-28(30)27(34)22-11-16-32(17-12-22)26(33)13-15-31-19-23-9-5-6-10-24(23)35-25(20-31)21-7-3-2-4-8-21/h2-10,14,18,22,25,27,34H,11-13,15-17,19-20H2,1H3
InChIKeyYZAUVLVRPXYSCY-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (PubChem CID 45224468) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
PubChem CID45224468
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)CCN2Cc3ccccc3OC(c3ccccc3)C2)CC1
InChIInChI=1S/C28H34N4O3/c1-30-18-14-29-28(30)27(34)22-11-16-32(17-12-22)26(33)13-15-31-19-23-9-5-6-10-24(23)35-25(20-31)21-7-3-2-4-8-21/h2-10,14,18,22,25,27,34H,11-13,15-17,19-20H2,1H3
InChIKeyYZAUVLVRPXYSCY-UHFFFAOYSA-N
XLogP3.72
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one with MolForge

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Related Compounds

(1-Benzylimidazol-2-yl)-(4-ethoxyphenyl)methanol
CID 2870346
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CID 90328823
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-[2-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 45167445
6-Methyl-2-(morpholin-4-ylmethyl)-8-(2-phenoxyphenyl)imidazo[1,2-c]pyrimidin-5-one
CID 134810488
1-[4-[[4-[(1-Methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]ethanone
CID 56813921
1-(2-ethoxybenzoyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
CID 70786679
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
CID 45167134
(1-benzyl-1H-imidazol-2-yl)(2-methoxyphenyl)methanol
CID 16416471
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 45167492
2-{1-(2-ethoxybenzyl)-4-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-piperazinyl}ethanol
CID 45177189
2-phenoxy-1-(4-((2-phenyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)propan-1-one
CID 56763960
1-(3,4-dihydro-2H-chromen-3-yl)-2-(2-ethoxyphenyl)-1H-imidazole
CID 70740515

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The IUPAC name of 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (CID 45224468) is 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is Cn1ccnc1C(O)C1CCN(C(=O)CCN2Cc3ccccc3OC(c3ccccc3)C2)CC1.
What is the InChIKey of 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The InChIKey is YZAUVLVRPXYSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-30-18-14-29-28(30)27(34)22-11-16-32(17-12-22)26(33)13-15-31-19-23-9-5-6-10-24(23)35-25(20-31)21-7-3-2-4-8-21/h2-10,14,18,22,25,27,34H,11-13,15-17,19-20H2,1H3.
What are the key properties of 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one has a molecular weight of 474.61 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is sourced from PubChem (CID 45224468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).