9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine

C20H15ClFN3O — CID 70554801

IUPAC9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine
SMILESCOC1N=C(c2ccccc2F)c2cc(Cl)ccc2-c2cnc(C)nc21
InChIInChI=1S/C20H15ClFN3O/c1-11-23-10-16-13-8-7-12(21)9-15(13)18(14-5-3-4-6-17(14)22)25-20(26-2)19(16)24-11/h3-10,20H,1-2H3
InChIKeyQMBUSUXJWDIDNI-UHFFFAOYSA-N
MW367.81 g/mol
LogP4.74
Rot. Bonds2

About 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine

9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine (PubChem CID 70554801) has the molecular formula C20H15ClFN3O and a molecular weight of 367.81 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine
PubChem CID70554801
Molecular FormulaC20H15ClFN3O
Molecular Weight367.81 g/mol
Exact Mass367.09
IUPAC Name9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine
SMILESCOC1N=C(c2ccccc2F)c2cc(Cl)ccc2-c2cnc(C)nc21
InChIInChI=1S/C20H15ClFN3O/c1-11-23-10-16-13-8-7-12(21)9-15(13)18(14-5-3-4-6-17(14)22)25-20(26-2)19(16)24-11/h3-10,20H,1-2H3
InChIKeyQMBUSUXJWDIDNI-UHFFFAOYSA-N
XLogP4.74
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine (CID 70554801) is 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine is COC1N=C(c2ccccc2F)c2cc(Cl)ccc2-c2cnc(C)nc21.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine?
The InChIKey is QMBUSUXJWDIDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O/c1-11-23-10-16-13-8-7-12(21)9-15(13)18(14-5-3-4-6-17(14)22)25-20(26-2)19(16)24-11/h3-10,20H,1-2H3.
What are the key properties of 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine?
9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine has a molecular weight of 367.81 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine is sourced from PubChem (CID 70554801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).