6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one

C19H18ClN3O2 — CID 3525348

IUPAC6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one
SMILESO=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCCCCC1
InChIInChI=1S/C19H18ClN3O2/c20-13-7-8-16-15(12-13)19(25)23-11-5-6-14(17(23)21-16)18(24)22-9-3-1-2-4-10-22/h5-8,11-12H,1-4,9-10H2
InChIKeySXURCBXBBHKEEE-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.52
Rot. Bonds1

About 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one

6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one (PubChem CID 3525348) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one
PubChem CID3525348
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one
SMILESO=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCCCCC1
InChIInChI=1S/C19H18ClN3O2/c20-13-7-8-16-15(12-13)19(25)23-11-5-6-14(17(23)21-16)18(24)22-9-3-1-2-4-10-22/h5-8,11-12H,1-4,9-10H2
InChIKeySXURCBXBBHKEEE-UHFFFAOYSA-N
XLogP3.52
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one (CID 3525348) is 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one is O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCCCCC1.
What is the InChIKey of 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one?
The InChIKey is SXURCBXBBHKEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c20-13-7-8-16-15(12-13)19(25)23-11-5-6-14(17(23)21-16)18(24)22-9-3-1-2-4-10-22/h5-8,11-12H,1-4,9-10H2.
What are the key properties of 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one?
6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one has a molecular weight of 355.83 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-2-chloropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 3525348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).