(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C23H23Cl2N5O3 — CID 155366889

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCc1noc(C)c1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C23H23Cl2N5O3/c1-12-8-20-17(11-29(12)22(31)15-4-5-18(24)19(25)9-15)21-23(32)28(6-7-30(21)26-20)10-16-13(2)27-33-14(16)3/h4-5,9,12H,6-8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyVZGJSWKWPVYMFE-GFCCVEGCSA-N
MW488.38 g/mol
LogP4.04
Rot. Bonds3

About (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366889) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366889
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.38 g/mol
Exact Mass487.12
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCc1noc(C)c1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C23H23Cl2N5O3/c1-12-8-20-17(11-29(12)22(31)15-4-5-18(24)19(25)9-15)21-23(32)28(6-7-30(21)26-20)10-16-13(2)27-33-14(16)3/h4-5,9,12H,6-8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyVZGJSWKWPVYMFE-GFCCVEGCSA-N
XLogP4.04
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Related Compounds

(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[(2-methyltetrazol-5-yl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366747
(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-difluorophenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366738
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155731708
(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366458
(5R)-4-(3,4-dichlorobenzoyl)-13-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 155342591
(11R)-12-(3,4-dichlorobenzoyl)-4-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366440
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342947
(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3,4-dimethoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366485
3-[(1S)-1-[(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]-N,N-dimethyl-1,2,4-triazole-1-sulfonamide
CID 155342734
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
[(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone
CID 155731800
(6S,11R)-12-(3,4-dichlorobenzoyl)-4-[1-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]ethyl]-N,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
CID 167249031

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366889) is (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is Cc1noc(C)c1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is VZGJSWKWPVYMFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c1-12-8-20-17(11-29(12)22(31)15-4-5-18(24)19(25)9-15)21-23(32)28(6-7-30(21)26-20)10-16-13(2)27-33-14(16)3/h4-5,9,12H,6-8,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 488.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).