10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one

C30H27N5O4 — CID 159039158

IUPAC10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESNc1cccc2c1Oc1ccccc1NC2=O.O=C1Nc2ccccc2Oc2c1cccc2N1CCNCC1
InChIInChI=1S/C17H17N3O2.C13H10N2O2/c21-17-12-4-3-6-14(20-10-8-18-9-11-20)16(12)22-15-7-2-1-5-13(15)19-17;14-9-5-3-4-8-12(9)17-11-7-2-1-6-10(11)15-13(8)16/h1-7,18H,8-11H2,(H,19,21);1-7H,14H2,(H,15,16)
InChIKeyJVVJOONPMXHNRN-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.08
Rot. Bonds1

About 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one

10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 159039158) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID159039158
Molecular FormulaC30H27N5O4
Molecular Weight521.58 g/mol
Exact Mass521.21
IUPAC Name10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESNc1cccc2c1Oc1ccccc1NC2=O.O=C1Nc2ccccc2Oc2c1cccc2N1CCNCC1
InChIInChI=1S/C17H17N3O2.C13H10N2O2/c21-17-12-4-3-6-14(20-10-8-18-9-11-20)16(12)22-15-7-2-1-5-13(15)19-17;14-9-5-3-4-8-12(9)17-11-7-2-1-6-10(11)15-13(8)16/h1-7,18H,8-11H2,(H,19,21);1-7H,14H2,(H,15,16)
InChIKeyJVVJOONPMXHNRN-UHFFFAOYSA-N
XLogP5.08
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(2-piperazin-1-ylphenyl)aniline
CID 118221589
6-oxo-5H-benzo[b][1,4]benzoxazepine-10-carbonitrile
CID 18690880
(6-oxo-5H-benzo[b][1,4]benzoxazepin-10-yl) hydrogen sulfate
CID 71752256
9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232263
5-benzyl-3-fluoro-10-piperazin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 11509620
6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 23731504
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
tert-butyl formate;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)piperazine
CID 175255357
9-amino-1,4-benzoxazepine-3,5-dione
CID 131172420
2-phenyl-6-(2-piperazin-1-ylphenyl)benzamide
CID 69412038
9-(azepan-1-yl)-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 53097013
1-amino-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 67943327

Frequently Asked Questions

What is the IUPAC name of 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one (CID 159039158) is 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one is Nc1cccc2c1Oc1ccccc1NC2=O.O=C1Nc2ccccc2Oc2c1cccc2N1CCNCC1.
What is the InChIKey of 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is JVVJOONPMXHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.C13H10N2O2/c21-17-12-4-3-6-14(20-10-8-18-9-11-20)16(12)22-15-7-2-1-5-13(15)19-17;14-9-5-3-4-8-12(9)17-11-7-2-1-6-10(11)15-13(8)16/h1-7,18H,8-11H2,(H,19,21);1-7H,14H2,(H,15,16).
What are the key properties of 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one?
10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 521.58 g/mol, XLogP of 5.08, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 159039158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).