N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C19H17BrN4O3 — CID 11654839

IUPACN-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIInChI=1S/C19H17BrN4O3/c1-25-15-6-11-9-21-17-18(24-13-5-3-4-12(20)7-13)22-10-23-19(17)27-14(11)8-16(15)26-2/h3-8,10,21H,9H2,1-2H3,(H,22,23,24)
InChIKeyQBXBZNIQLIPRLA-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.72
Rot. Bonds4

About N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11654839) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11654839
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC NameN-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIInChI=1S/C19H17BrN4O3/c1-25-15-6-11-9-21-17-18(24-13-5-3-4-12(20)7-13)22-10-23-19(17)27-14(11)8-16(15)26-2/h3-8,10,21H,9H2,1-2H3,(H,22,23,24)
InChIKeyQBXBZNIQLIPRLA-UHFFFAOYSA-N
XLogP4.72
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11654839) is N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Br)c3)c1NC2.
What is the InChIKey of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is QBXBZNIQLIPRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-25-15-6-11-9-21-17-18(24-13-5-3-4-12(20)7-13)22-10-23-19(17)27-14(11)8-16(15)26-2/h3-8,10,21H,9H2,1-2H3,(H,22,23,24).
What are the key properties of N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 429.27 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8,9-dimethoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11654839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).