2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

C30H34Cl2N4O2 — CID 67175832

IUPAC2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIInChI=1S/C17H16ClN3O.C13H18ClNO/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15;1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h1-6,11,19H,7-10H2;5-9,15H,1-4H3
InChIKeyIDFFDQGURGJJBQ-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.73
Rot. Bonds3

About 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (PubChem CID 67175832) has the molecular formula C30H34Cl2N4O2 and a molecular weight of 553.53 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
PubChem CID67175832
Molecular FormulaC30H34Cl2N4O2
Molecular Weight553.53 g/mol
Exact Mass552.21
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
InChIInChI=1S/C17H16ClN3O.C13H18ClNO/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15;1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h1-6,11,19H,7-10H2;5-9,15H,1-4H3
InChIKeyIDFFDQGURGJJBQ-UHFFFAOYSA-N
XLogP6.73
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (CID 67175832) is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2.
What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The InChIKey is IDFFDQGURGJJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O.C13H18ClNO/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15;1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h1-6,11,19H,7-10H2;5-9,15H,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine has a molecular weight of 553.53 g/mol, XLogP of 6.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 67175832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).