(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C23H25N3O3 — CID 92699991

IUPAC(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCCC3)c2)C(=O)N1
InChIInChI=1S/C23H25N3O3/c1-15-8-9-20-18(12-15)19-14-23(2,29-20)26(22(28)24-19)17-7-5-6-16(13-17)21(27)25-10-3-4-11-25/h5-9,12-13,19H,3-4,10-11,14H2,1-2H3,(H,24,28)/t19-,23-/m1/s1
InChIKeyOLJQNQZZVWQPGD-AUSIDOKSSA-N
MW391.47 g/mol
LogP4.00
Rot. Bonds2

About (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 92699991) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID92699991
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCCC3)c2)C(=O)N1
InChIInChI=1S/C23H25N3O3/c1-15-8-9-20-18(12-15)19-14-23(2,29-20)26(22(28)24-19)17-7-5-6-16(13-17)21(27)25-10-3-4-11-25/h5-9,12-13,19H,3-4,10-11,14H2,1-2H3,(H,24,28)/t19-,23-/m1/s1
InChIKeyOLJQNQZZVWQPGD-AUSIDOKSSA-N
XLogP4.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 92505905
ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate
CID 98462446
(1R,9R)-10-(3-methoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183378
3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
CID 7183416
10-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-4-bromo-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46507610
10-(3,4-dimethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430258
10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 20851798
(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 99110943
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264
4-bromo-9-methyl-10-[3-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 170703073
3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide
CID 46507617
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 92699991) is (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)N3CCCC3)c2)C(=O)N1.
What is the InChIKey of (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is OLJQNQZZVWQPGD-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15-8-9-20-18(12-15)19-14-23(2,29-20)26(22(28)24-19)17-7-5-6-16(13-17)21(27)25-10-3-4-11-25/h5-9,12-13,19H,3-4,10-11,14H2,1-2H3,(H,24,28)/t19-,23-/m1/s1.
What are the key properties of (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 391.47 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-4,9-dimethyl-10-[3-(pyrrolidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 92699991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).