bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride

C48H71Br2ClN4O8 — CID 159686044

IUPACbis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride
SMILESCOCCCN1C(=O)C(C)(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc21.COCCCN1C(=O)C(C)(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc21.Cl
InChIInChI=1S/2C24H35BrN2O4.ClH/c2*1-16(2)27(17-10-7-6-8-11-17)22(28)18-14-20-21(15-19(18)25)31-24(3,4)23(29)26(20)12-9-13-30-5;/h2*14-17H,6-13H2,1-5H3;1H
InChIKeyZUYLUIPWHVJDPS-UHFFFAOYSA-N
MW1027.38 g/mol
LogP10.77
Rot. Bonds14

About bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride

bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride (PubChem CID 159686044) has the molecular formula C48H71Br2ClN4O8 and a molecular weight of 1027.38 g/mol. Its IUPAC name is bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride.

Molecular Properties

Compound Namebis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride
PubChem CID159686044
Molecular FormulaC48H71Br2ClN4O8
Molecular Weight1027.38 g/mol
Exact Mass1024.33
IUPAC Namebis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride
SMILESCOCCCN1C(=O)C(C)(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc21.COCCCN1C(=O)C(C)(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc21.Cl
InChIInChI=1S/2C24H35BrN2O4.ClH/c2*1-16(2)27(17-10-7-6-8-11-17)22(28)18-14-20-21(15-19(18)25)31-24(3,4)23(29)26(20)12-9-13-30-5;/h2*14-17H,6-13H2,1-5H3;1H
InChIKeyZUYLUIPWHVJDPS-UHFFFAOYSA-N
XLogP10.77
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.38
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride?
The IUPAC name of bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride (CID 159686044) is bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride.
What is the SMILES notation for bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride?
The canonical SMILES for bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride is COCCCN1C(=O)C(C)(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc21.COCCCN1C(=O)C(C)(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc21.Cl.
What is the InChIKey of bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride?
The InChIKey is ZUYLUIPWHVJDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H35BrN2O4.ClH/c2*1-16(2)27(17-10-7-6-8-11-17)22(28)18-14-20-21(15-19(18)25)31-24(3,4)23(29)26(20)12-9-13-30-5;/h2*14-17H,6-13H2,1-5H3;1H.
What are the key properties of bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride?
bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride has a molecular weight of 1027.38 g/mol, XLogP of 10.77, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride is sourced from PubChem (CID 159686044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).