[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone

C20H30N2O2 — CID 95550114

IUPAC[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c1O
InChIInChI=1S/C20H30N2O2/c1-14(2)18-13-22(11-5-10-21(18)12-16-8-9-16)20(24)17-7-4-6-15(3)19(17)23/h4,6-7,14,16,18,23H,5,8-13H2,1-3H3/t18-/m1/s1
InChIKeyYVEZRZBBLHZZRR-GOSISDBHSA-N
MW330.47 g/mol
LogP3.28
Rot. Bonds4

About [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone

[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone (PubChem CID 95550114) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
PubChem CID95550114
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c1O
InChIInChI=1S/C20H30N2O2/c1-14(2)18-13-22(11-5-10-21(18)12-16-8-9-16)20(24)17-7-4-6-15(3)19(17)23/h4,6-7,14,16,18,23H,5,8-13H2,1-3H3/t18-/m1/s1
InChIKeyYVEZRZBBLHZZRR-GOSISDBHSA-N
XLogP3.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 43430135
(2-hydroxy-3-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403219
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95556602
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56877094
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 95555767
(2-hydroxy-3-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390697

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone (CID 95550114) is [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c1O.
What is the InChIKey of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The InChIKey is YVEZRZBBLHZZRR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-14(2)18-13-22(11-5-10-21(18)12-16-8-9-16)20(24)17-7-4-6-15(3)19(17)23/h4,6-7,14,16,18,23H,5,8-13H2,1-3H3/t18-/m1/s1.
What are the key properties of [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone has a molecular weight of 330.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 95550114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).