N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide

C21H29FN4O2 — CID 56872699

IUPACN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1noc(C)c1NC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C21H29FN4O2/c1-14(2)19-13-26(21(27)23-20-15(3)24-28-16(20)4)11-5-10-25(19)12-17-6-8-18(22)9-7-17/h6-9,14,19H,5,10-13H2,1-4H3,(H,23,27)
InChIKeyZZJYOHQEZQBHIP-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.19
Rot. Bonds4

About N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide

N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 56872699) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID56872699
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1noc(C)c1NC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1
InChIInChI=1S/C21H29FN4O2/c1-14(2)19-13-26(21(27)23-20-15(3)24-28-16(20)4)11-5-10-25(19)12-17-6-8-18(22)9-7-17/h6-9,14,19H,5,10-13H2,1-4H3,(H,23,27)
InChIKeyZZJYOHQEZQBHIP-UHFFFAOYSA-N
XLogP4.19
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 95552792
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 95509612
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 95562741
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 95539436
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56866261
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 95549246
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95543467
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide (CID 56872699) is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide is Cc1noc(C)c1NC(=O)N1CCCN(Cc2ccc(F)cc2)C(C(C)C)C1.
What is the InChIKey of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is ZZJYOHQEZQBHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-14(2)19-13-26(21(27)23-20-15(3)24-28-16(20)4)11-5-10-25(19)12-17-6-8-18(22)9-7-17/h6-9,14,19H,5,10-13H2,1-4H3,(H,23,27).
What are the key properties of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide?
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56872699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).