(4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one

C18H19Cl2N3O2 — CID 176751890

IUPAC(4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
SMILESCC(=O)CN1CCC[C@@H]2c3nc4cc(Cl)c(Cl)cc4c(=O)n3CC[C@H]21
InChIInChI=1S/C18H19Cl2N3O2/c1-10(24)9-22-5-2-3-11-16(22)4-6-23-17(11)21-15-8-14(20)13(19)7-12(15)18(23)25/h7-8,11,16H,2-6,9H2,1H3/t11-,16+/m0/s1
InChIKeyMDEQHHXAGASUGO-MEDUHNTESA-N
MW380.28 g/mol
LogP3.24
Rot. Bonds2

About (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one

(4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one (PubChem CID 176751890) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one.

Molecular Properties

Compound Name(4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
PubChem CID176751890
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Name(4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
SMILESCC(=O)CN1CCC[C@@H]2c3nc4cc(Cl)c(Cl)cc4c(=O)n3CC[C@H]21
InChIInChI=1S/C18H19Cl2N3O2/c1-10(24)9-22-5-2-3-11-16(22)4-6-23-17(11)21-15-8-14(20)13(19)7-12(15)18(23)25/h7-8,11,16H,2-6,9H2,1H3/t11-,16+/m0/s1
InChIKeyMDEQHHXAGASUGO-MEDUHNTESA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-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,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
The IUPAC name of (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one (CID 176751890) is (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one.
What is the SMILES notation for (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
The canonical SMILES for (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one is CC(=O)CN1CCC[C@@H]2c3nc4cc(Cl)c(Cl)cc4c(=O)n3CC[C@H]21.
What is the InChIKey of (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
The InChIKey is MDEQHHXAGASUGO-MEDUHNTESA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-10(24)9-22-5-2-3-11-16(22)4-6-23-17(11)21-15-8-14(20)13(19)7-12(15)18(23)25/h7-8,11,16H,2-6,9H2,1H3/t11-,16+/m0/s1.
What are the key properties of (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
(4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one has a molecular weight of 380.28 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,13bS)-10,11-dichloro-4-(2-oxopropyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one is sourced from PubChem (CID 176751890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).