[4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol

C18H14ClFN4O2 — CID 142993696

IUPAC[4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol
SMILESOCc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C18H14ClFN4O2/c19-13-6-12(2-3-14(13)20)24-17-16-18(23-9-22-17)26-15-4-1-10(8-25)5-11(15)7-21-16/h1-6,9,21,25H,7-8H2,(H,22,23,24)
InChIKeyFXNDNIJOBLANHK-UHFFFAOYSA-N
MW372.79 g/mol
LogP4.22
Rot. Bonds3

About [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol

[4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol (PubChem CID 142993696) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol
PubChem CID142993696
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name[4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol
SMILESOCc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C18H14ClFN4O2/c19-13-6-12(2-3-14(13)20)24-17-16-18(23-9-22-17)26-15-4-1-10(8-25)5-11(15)7-21-16/h1-6,9,21,25H,7-8H2,(H,22,23,24)
InChIKeyFXNDNIJOBLANHK-UHFFFAOYSA-N
XLogP4.22
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-9-methoxy-8-[2-(triazol-1-yl)ethoxy]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 142993705
N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
CID 11267760
[4-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-methoxyphenyl]methanol
CID 127027985
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
N-(3-chloro-4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 167974744
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N-(3-chloro-4-fluorophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80754783
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69179588

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol (CID 142993696) is [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol is OCc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol?
The InChIKey is FXNDNIJOBLANHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c19-13-6-12(2-3-14(13)20)24-17-16-18(23-9-22-17)26-15-4-1-10(8-25)5-11(15)7-21-16/h1-6,9,21,25H,7-8H2,(H,22,23,24).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol?
[4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol has a molecular weight of 372.79 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-8-yl]methanol is sourced from PubChem (CID 142993696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).