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

C19H21Cl2N3O2 — CID 176751842

IUPAC(4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
SMILESO=c1c2cc(Cl)c(Cl)cc2nc2n1CC[C@@H]1[C@@H]2CCCN1CC1COC1
InChIInChI=1S/C19H21Cl2N3O2/c20-14-6-13-16(7-15(14)21)22-18-12-2-1-4-23(8-11-9-26-10-11)17(12)3-5-24(18)19(13)25/h6-7,11-12,17H,1-5,8-10H2/t12-,17+/m0/s1
InChIKeyCKODLLRZJFKLSI-YVEFUNNKSA-N
MW394.30 g/mol
LogP3.30
Rot. Bonds2

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

(4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one (PubChem CID 176751842) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is (4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
PubChem CID176751842
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name(4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
SMILESO=c1c2cc(Cl)c(Cl)cc2nc2n1CC[C@@H]1[C@@H]2CCCN1CC1COC1
InChIInChI=1S/C19H21Cl2N3O2/c20-14-6-13-16(7-15(14)21)22-18-12-2-1-4-23(8-11-9-26-10-11)17(12)3-5-24(18)19(13)25/h6-7,11-12,17H,1-5,8-10H2/t12-,17+/m0/s1
InChIKeyCKODLLRZJFKLSI-YVEFUNNKSA-N
XLogP3.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one (CID 176751842) is (4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one is O=c1c2cc(Cl)c(Cl)cc2nc2n1CC[C@@H]1[C@@H]2CCCN1CC1COC1.
What is the InChIKey of (4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
The InChIKey is CKODLLRZJFKLSI-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c20-14-6-13-16(7-15(14)21)22-18-12-2-1-4-23(8-11-9-26-10-11)17(12)3-5-24(18)19(13)25/h6-7,11-12,17H,1-5,8-10H2/t12-,17+/m0/s1.
What are the key properties of (4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one?
(4aR,13bS)-10,11-dichloro-4-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one has a molecular weight of 394.30 g/mol, XLogP of 3.30, 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-(oxetan-3-ylmethyl)-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one is sourced from PubChem (CID 176751842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).