(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H28N2O2 — CID 134804419

IUPAC(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)cc1
InChIInChI=1S/C21H28N2O2/c1-14(2)16-6-8-17(9-7-16)21(25)22-11-15-10-18(13-22)19-4-3-5-20(24)23(19)12-15/h6-9,14-15,18-19H,3-5,10-13H2,1-2H3/t15?,18?,19-/m1/s1
InChIKeyZAQRQFFWNRVXKC-XUJQIHCRSA-N
MW340.47 g/mol
LogP3.28
Rot. Bonds2

About (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804419) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804419
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)c1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)cc1
InChIInChI=1S/C21H28N2O2/c1-14(2)16-6-8-17(9-7-16)21(25)22-11-15-10-18(13-22)19-4-3-5-20(24)23(19)12-15/h6-9,14-15,18-19H,3-5,10-13H2,1-2H3/t15?,18?,19-/m1/s1
InChIKeyZAQRQFFWNRVXKC-XUJQIHCRSA-N
XLogP3.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171154216
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152808
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56862805
(1R,2S,9R)-11-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56918570
(1S,2S,9R)-11-(2-methylimidazo[1,2-a]pyridine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 70767570
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194948
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804201
(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194935
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806

Frequently Asked Questions

What is the IUPAC name of (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804419) is (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)c1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)cc1.
What is the InChIKey of (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ZAQRQFFWNRVXKC-XUJQIHCRSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14(2)16-6-8-17(9-7-16)21(25)22-11-15-10-18(13-22)19-4-3-5-20(24)23(19)12-15/h6-9,14-15,18-19H,3-5,10-13H2,1-2H3/t15?,18?,19-/m1/s1.
What are the key properties of (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 340.47 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).