methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate

C21H28ClNO3 — CID 102581943

IUPACmethyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)c3cc(Cl)c(C(C)C)cc3NC(=O)CC12
InChIInChI=1S/C21H28ClNO3/c1-12(2)13-9-16-14(10-15(13)22)20(3)7-6-8-21(4,19(25)26-5)17(20)11-18(24)23-16/h9-10,12,17H,6-8,11H2,1-5H3,(H,23,24)
InChIKeyAEKARIOKHSMVSR-UHFFFAOYSA-N
MW377.91 g/mol
LogP5.04
Rot. Bonds2

About methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate

methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate (PubChem CID 102581943) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
PubChem CID102581943
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Namemethyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)c3cc(Cl)c(C(C)C)cc3NC(=O)CC12
InChIInChI=1S/C21H28ClNO3/c1-12(2)13-9-16-14(10-15(13)22)20(3)7-6-8-21(4,19(25)26-5)17(20)11-18(24)23-16/h9-10,12,17H,6-8,11H2,1-5H3,(H,23,24)
InChIKeyAEKARIOKHSMVSR-UHFFFAOYSA-N
XLogP5.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581948
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 89086945
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
methyl (1R,4aS,10aR)-5,6-dimethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 11731845
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
methyl (1R,4aS,9S,10aR)-8,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 53382443
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 135205397

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate?
The IUPAC name of methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate (CID 102581943) is methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate.
What is the SMILES notation for methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate?
The canonical SMILES for methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate is COC(=O)C1(C)CCCC2(C)c3cc(Cl)c(C(C)C)cc3NC(=O)CC12.
What is the InChIKey of methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate?
The InChIKey is AEKARIOKHSMVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-12(2)13-9-16-14(10-15(13)22)20(3)7-6-8-21(4,19(25)26-5)17(20)11-18(24)23-16/h9-10,12,17H,6-8,11H2,1-5H3,(H,23,24).
What are the key properties of methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate?
methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate has a molecular weight of 377.91 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate is sourced from PubChem (CID 102581943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).