(6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C16H21ClN2O2 — CID 158864606

IUPAC(6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESCCOc1nc(Cl)nc2c1CC[C@H]1[C@H](C)C(=O)CCC21C
InChIInChI=1S/C16H21ClN2O2/c1-4-21-14-10-5-6-11-9(2)12(20)7-8-16(11,3)13(10)18-15(17)19-14/h9,11H,4-8H2,1-3H3/t9-,11-,16?/m0/s1
InChIKeyJBBMUNOBUMXPNJ-NEYSTMPUSA-N
MW308.81 g/mol
LogP3.35
Rot. Bonds2

About (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 158864606) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
PubChem CID158864606
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESCCOc1nc(Cl)nc2c1CC[C@H]1[C@H](C)C(=O)CCC21C
InChIInChI=1S/C16H21ClN2O2/c1-4-21-14-10-5-6-11-9(2)12(20)7-8-16(11,3)13(10)18-15(17)19-14/h9,11H,4-8H2,1-3H3/t9-,11-,16?/m0/s1
InChIKeyJBBMUNOBUMXPNJ-NEYSTMPUSA-N
XLogP3.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 158864606) is (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is CCOc1nc(Cl)nc2c1CC[C@H]1[C@H](C)C(=O)CCC21C.
What is the InChIKey of (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is JBBMUNOBUMXPNJ-NEYSTMPUSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-21-14-10-5-6-11-9(2)12(20)7-8-16(11,3)13(10)18-15(17)19-14/h9,11H,4-8H2,1-3H3/t9-,11-,16?/m0/s1.
What are the key properties of (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
(6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 308.81 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S)-2-chloro-4-ethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 158864606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).