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

C20H28F2N2O — CID 95397643

IUPAC[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c(F)c1F
InChIInChI=1S/C20H28F2N2O/c1-13(2)17-12-24(10-4-9-23(17)11-15-6-7-15)20(25)16-8-5-14(3)18(21)19(16)22/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3/t17-/m0/s1
InChIKeyMYLISWMIVQRBQK-KRWDZBQOSA-N
MW350.45 g/mol
LogP3.86
Rot. Bonds4

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

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone (PubChem CID 95397643) has the molecular formula C20H28F2N2O and a molecular weight of 350.45 g/mol. Its IUPAC name is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
PubChem CID95397643
Molecular FormulaC20H28F2N2O
Molecular Weight350.45 g/mol
Exact Mass350.22
IUPAC Name[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c(F)c1F
InChIInChI=1S/C20H28F2N2O/c1-13(2)17-12-24(10-4-9-23(17)11-15-6-7-15)20(25)16-8-5-14(3)18(21)19(16)22/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3/t17-/m0/s1
InChIKeyMYLISWMIVQRBQK-KRWDZBQOSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[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]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 95555767
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[(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]-pyridazin-3-ylmethanone
CID 95525147
5-chloro-3-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95548977
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95509772
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone?
The IUPAC name of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone (CID 95397643) is [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone.
What is the SMILES notation for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone?
The canonical SMILES for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)c(F)c1F.
What is the InChIKey of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone?
The InChIKey is MYLISWMIVQRBQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28F2N2O/c1-13(2)17-12-24(10-4-9-23(17)11-15-6-7-15)20(25)16-8-5-14(3)18(21)19(16)22/h5,8,13,15,17H,4,6-7,9-12H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone?
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone has a molecular weight of 350.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone is sourced from PubChem (CID 95397643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).