2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate

C30H33N5O4 — CID 67515133

IUPAC2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate
SMILESCC(C)COC(=O)n1ccnc1-c1ccc(-c2ccc3c(c2)CN(C(=O)N2CCC(C#N)CC2)CCO3)cc1
InChIInChI=1S/C30H33N5O4/c1-21(2)20-39-30(37)35-14-11-32-28(35)24-5-3-23(4-6-24)25-7-8-27-26(17-25)19-34(15-16-38-27)29(36)33-12-9-22(18-31)10-13-33/h3-8,11,14,17,21-22H,9-10,12-13,15-16,19-20H2,1-2H3
InChIKeyBIRGBZCCXJWGCX-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.41
Rot. Bonds4

About 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate

2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate (PubChem CID 67515133) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate
PubChem CID67515133
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate
SMILESCC(C)COC(=O)n1ccnc1-c1ccc(-c2ccc3c(c2)CN(C(=O)N2CCC(C#N)CC2)CCO3)cc1
InChIInChI=1S/C30H33N5O4/c1-21(2)20-39-30(37)35-14-11-32-28(35)24-5-3-23(4-6-24)25-7-8-27-26(17-25)19-34(15-16-38-27)29(36)33-12-9-22(18-31)10-13-33/h3-8,11,14,17,21-22H,9-10,12-13,15-16,19-20H2,1-2H3
InChIKeyBIRGBZCCXJWGCX-UHFFFAOYSA-N
XLogP5.41
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate
CID 86672043
[6-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 67514647
(4-methoxypiperidin-1-yl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67515383
[6-[4-[4-(fluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 67513950
[6-[4-[4-(difluoromethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 70815137
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 67515465
[4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67892004
(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183295
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
[7-[4-(1H-imidazol-2-yl)phenyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 57344244
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484
2-amino-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203488

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate (CID 67515133) is 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate is CC(C)COC(=O)n1ccnc1-c1ccc(-c2ccc3c(c2)CN(C(=O)N2CCC(C#N)CC2)CCO3)cc1.
What is the InChIKey of 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate?
The InChIKey is BIRGBZCCXJWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-21(2)20-39-30(37)35-14-11-32-28(35)24-5-3-23(4-6-24)25-7-8-27-26(17-25)19-34(15-16-38-27)29(36)33-12-9-22(18-31)10-13-33/h3-8,11,14,17,21-22H,9-10,12-13,15-16,19-20H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate?
2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[4-(4-cyanopiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 67515133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).