[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone

C20H18FN5O2 — CID 134806860

IUPAC[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone
SMILESO=C(c1cccc(O)c1)N1CCNc2cnc(Nc3cccc(F)c3)nc2C1
InChIInChI=1S/C20H18FN5O2/c21-14-4-2-5-15(10-14)24-20-23-11-17-18(25-20)12-26(8-7-22-17)19(28)13-3-1-6-16(27)9-13/h1-6,9-11,22,27H,7-8,12H2,(H,23,24,25)
InChIKeyNGKUFJORNACMGZ-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.13
Rot. Bonds3

About [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone

[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone (PubChem CID 134806860) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone
PubChem CID134806860
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone
SMILESO=C(c1cccc(O)c1)N1CCNc2cnc(Nc3cccc(F)c3)nc2C1
InChIInChI=1S/C20H18FN5O2/c21-14-4-2-5-15(10-14)24-20-23-11-17-18(25-20)12-26(8-7-22-17)19(28)13-3-1-6-16(27)9-13/h1-6,9-11,22,27H,7-8,12H2,(H,23,24,25)
InChIKeyNGKUFJORNACMGZ-UHFFFAOYSA-N
XLogP3.13
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone (CID 134806860) is [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone is O=C(c1cccc(O)c1)N1CCNc2cnc(Nc3cccc(F)c3)nc2C1.
What is the InChIKey of [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is NGKUFJORNACMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c21-14-4-2-5-15(10-14)24-20-23-11-17-18(25-20)12-26(8-7-22-17)19(28)13-3-1-6-16(27)9-13/h1-6,9-11,22,27H,7-8,12H2,(H,23,24,25).
What are the key properties of [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone?
[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 379.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 134806860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).