(4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one

C16H18ClN3O — CID 176751834

IUPAC(4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
SMILESCN1CCC[C@H]2c3nc4ccc(Cl)cc4c(=O)n3CC[C@H]21
InChIInChI=1S/C16H18ClN3O/c1-19-7-2-3-11-14(19)6-8-20-15(11)18-13-5-4-10(17)9-12(13)16(20)21/h4-5,9,11,14H,2-3,6-8H2,1H3/t11-,14-/m1/s1
InChIKeyCNLZYFXSDLICGQ-BXUZGUMPSA-N
MW303.79 g/mol
LogP2.63
Rot. Bonds

About (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one

(4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one (PubChem CID 176751834) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one.

Molecular Properties

Compound Name(4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
PubChem CID176751834
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
SMILESCN1CCC[C@H]2c3nc4ccc(Cl)cc4c(=O)n3CC[C@H]21
InChIInChI=1S/C16H18ClN3O/c1-19-7-2-3-11-14(19)6-8-20-15(11)18-13-5-4-10(17)9-12(13)16(20)21/h4-5,9,11,14H,2-3,6-8H2,1H3/t11-,14-/m1/s1
InChIKeyCNLZYFXSDLICGQ-BXUZGUMPSA-N
XLogP2.63
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
The IUPAC name of (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one (CID 176751834) is (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one.
What is the SMILES notation for (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
The canonical SMILES for (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one is CN1CCC[C@H]2c3nc4ccc(Cl)cc4c(=O)n3CC[C@H]21.
What is the InChIKey of (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
The InChIKey is CNLZYFXSDLICGQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-19-7-2-3-11-14(19)6-8-20-15(11)18-13-5-4-10(17)9-12(13)16(20)21/h4-5,9,11,14H,2-3,6-8H2,1H3/t11-,14-/m1/s1.
What are the key properties of (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
(4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one has a molecular weight of 303.79 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one is sourced from PubChem (CID 176751834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).