N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C27H32BrN5O4 — CID 11215240

IUPACN-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCC(C)Oc1cc2c(cc1OCCCN1CCOCC1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C27H32BrN5O4/c1-18(2)36-24-15-22-19(13-23(24)35-10-4-7-33-8-11-34-12-9-33)16-29-25-26(30-17-31-27(25)37-22)32-21-6-3-5-20(28)14-21/h3,5-6,13-15,17-18,29H,4,7-12,16H2,1-2H3,(H,30,31,32)
InChIKeyAPGGQRHUQNPPNT-UHFFFAOYSA-N
MW570.49 g/mol
LogP5.59
Rot. Bonds9

About N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11215240) has the molecular formula C27H32BrN5O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11215240
Molecular FormulaC27H32BrN5O4
Molecular Weight570.49 g/mol
Exact Mass569.16
IUPAC NameN-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCC(C)Oc1cc2c(cc1OCCCN1CCOCC1)CNc1c(Nc3cccc(Br)c3)ncnc1O2
InChIInChI=1S/C27H32BrN5O4/c1-18(2)36-24-15-22-19(13-23(24)35-10-4-7-33-8-11-34-12-9-33)16-29-25-26(30-17-31-27(25)37-22)32-21-6-3-5-20(28)14-21/h3,5-6,13-15,17-18,29H,4,7-12,16H2,1-2H3,(H,30,31,32)
InChIKeyAPGGQRHUQNPPNT-UHFFFAOYSA-N
XLogP5.59
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11215240) is N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is CC(C)Oc1cc2c(cc1OCCCN1CCOCC1)CNc1c(Nc3cccc(Br)c3)ncnc1O2.
What is the InChIKey of N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is APGGQRHUQNPPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN5O4/c1-18(2)36-24-15-22-19(13-23(24)35-10-4-7-33-8-11-34-12-9-33)16-29-25-26(30-17-31-27(25)37-22)32-21-6-3-5-20(28)14-21/h3,5-6,13-15,17-18,29H,4,7-12,16H2,1-2H3,(H,30,31,32).
What are the key properties of N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 570.49 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8-(3-morpholin-4-ylpropoxy)-9-propan-2-yloxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11215240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).