(1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C29H28Cl2N4O3 — CID 98207819

IUPAC(1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C29H28Cl2N4O3/c1-18-3-6-21(31)16-25(18)33-11-13-34(14-12-33)27(36)19-4-8-22(9-5-19)35-28(37)32-24-17-29(35,2)38-26-10-7-20(30)15-23(24)26/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,32,37)/t24-,29+/m0/s1
InChIKeyLSLHYMVLFFLACH-PWUYWRBVSA-N
MW551.47 g/mol
LogP6.03
Rot. Bonds3

About (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98207819) has the molecular formula C29H28Cl2N4O3 and a molecular weight of 551.47 g/mol. Its IUPAC name is (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98207819
Molecular FormulaC29H28Cl2N4O3
Molecular Weight551.47 g/mol
Exact Mass550.15
IUPAC Name(1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C29H28Cl2N4O3/c1-18-3-6-21(31)16-25(18)33-11-13-34(14-12-33)27(36)19-4-8-22(9-5-19)35-28(37)32-24-17-29(35,2)38-26-10-7-20(30)15-23(24)26/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,32,37)/t24-,29+/m0/s1
InChIKeyLSLHYMVLFFLACH-PWUYWRBVSA-N
XLogP6.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate
CID 98202103
(1R,9S)-4-chloro-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168181
(1S,9S)-4-chloro-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 83273845
9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 15999686
(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98207755
(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
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
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
methyl (1S,9R)-10-(4-methoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51017554
methyl (1R,9R)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386362
10-(4-chlorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4193246

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98207819) is (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)cc2)CC1.
What is the InChIKey of (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is LSLHYMVLFFLACH-PWUYWRBVSA-N. The full InChI is InChI=1S/C29H28Cl2N4O3/c1-18-3-6-21(31)16-25(18)33-11-13-34(14-12-33)27(36)19-4-8-22(9-5-19)35-28(37)32-24-17-29(35,2)38-26-10-7-20(30)15-23(24)26/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,32,37)/t24-,29+/m0/s1.
What are the key properties of (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 551.47 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-chloro-10-[4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98207819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).