N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine

C18H13N3O — CID 21438867

IUPACN-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine
SMILESc1ccc(Nc2ccc3c(c2)Oc2ccccc2N=N3)cc1
InChIInChI=1S/C18H13N3O/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)22-17-9-5-4-8-15(17)20-21-16/h1-12,19H
InChIKeyUUEFBJWIEXGBHZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP5.95
Rot. Bonds2

About N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine

N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine (PubChem CID 21438867) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine.

Molecular Properties

Compound NameN-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine
PubChem CID21438867
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC NameN-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine
SMILESc1ccc(Nc2ccc3c(c2)Oc2ccccc2N=N3)cc1
InChIInChI=1S/C18H13N3O/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)22-17-9-5-4-8-15(17)20-21-16/h1-12,19H
InChIKeyUUEFBJWIEXGBHZ-UHFFFAOYSA-N
XLogP5.95
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.32
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine?
The IUPAC name of N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine (CID 21438867) is N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine.
What is the SMILES notation for N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine?
The canonical SMILES for N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine is c1ccc(Nc2ccc3c(c2)Oc2ccccc2N=N3)cc1.
What is the InChIKey of N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine?
The InChIKey is UUEFBJWIEXGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c1-2-6-13(7-3-1)19-14-10-11-16-18(12-14)22-17-9-5-4-8-15(17)20-21-16/h1-12,19H.
What are the key properties of N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine?
N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine has a molecular weight of 287.32 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine is sourced from PubChem (CID 21438867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).