N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C18H14ClFN4O2 — CID 11234126

IUPACN-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C18H14ClFN4O2/c1-25-12-3-5-15-10(6-12)8-21-16-17(22-9-23-18(16)26-15)24-11-2-4-14(20)13(19)7-11/h2-7,9,21H,8H2,1H3,(H,22,23,24)
InChIKeyWFZQPBLGVOTMEJ-UHFFFAOYSA-N
MW372.79 g/mol
LogP4.74
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11234126) has the molecular formula C18H14ClFN4O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11234126
Molecular FormulaC18H14ClFN4O2
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2
InChIInChI=1S/C18H14ClFN4O2/c1-25-12-3-5-15-10(6-12)8-21-16-17(22-9-23-18(16)26-15)24-11-2-4-14(20)13(19)7-11/h2-7,9,21H,8H2,1H3,(H,22,23,24)
InChIKeyWFZQPBLGVOTMEJ-UHFFFAOYSA-N
XLogP4.74
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11234126) is N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is WFZQPBLGVOTMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2/c1-25-12-3-5-15-10(6-12)8-21-16-17(22-9-23-18(16)26-15)24-11-2-4-14(20)13(19)7-11/h2-7,9,21H,8H2,1H3,(H,22,23,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 372.79 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11234126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).