7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C54H83BrN4O10 — CID 157439587

IUPAC7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCCOCC1(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCCCOC)C1=O.CCOCC1(C)Oc2ccc(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCCCOC)C1=O
InChIInChI=1S/C27H41BrN2O5.C27H42N2O5/c1-6-34-18-27(4)26(32)29(14-10-11-15-33-5)23-16-21(22(28)17-24(23)35-27)25(31)30(19(2)3)20-12-8-7-9-13-20;1-6-33-19-27(4)26(31)28(16-10-11-17-32-5)23-18-21(14-15-24(23)34-27)25(30)29(20(2)3)22-12-8-7-9-13-22/h16-17,19-20H,6-15,18H2,1-5H3;14-15,18,20,22H,6-13,16-17,19H2,1-5H3
InChIKeyBRMVZSPSSNVPME-UHFFFAOYSA-N
MW1028.18 g/mol
LogP10.40
Rot. Bonds22

About 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 157439587) has the molecular formula C54H83BrN4O10 and a molecular weight of 1028.18 g/mol. Its IUPAC name is 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID157439587
Molecular FormulaC54H83BrN4O10
Molecular Weight1028.18 g/mol
Exact Mass1026.53
IUPAC Name7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCCOCC1(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCCCOC)C1=O.CCOCC1(C)Oc2ccc(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCCCOC)C1=O
InChIInChI=1S/C27H41BrN2O5.C27H42N2O5/c1-6-34-18-27(4)26(32)29(14-10-11-15-33-5)23-16-21(22(28)17-24(23)35-27)25(31)30(19(2)3)20-12-8-7-9-13-20;1-6-33-19-27(4)26(31)28(16-10-11-17-32-5)23-18-21(14-15-24(23)34-27)25(30)29(20(2)3)22-12-8-7-9-13-22/h16-17,19-20H,6-15,18H2,1-5H3;14-15,18,20,22H,6-13,16-17,19H2,1-5H3
InChIKeyBRMVZSPSSNVPME-UHFFFAOYSA-N
XLogP10.40
TPSA136.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.18
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 157439587) is 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is CCOCC1(C)Oc2cc(Br)c(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCCCOC)C1=O.CCOCC1(C)Oc2ccc(C(=O)N(C(C)C)C3CCCCC3)cc2N(CCCCOC)C1=O.
What is the InChIKey of 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is BRMVZSPSSNVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41BrN2O5.C27H42N2O5/c1-6-34-18-27(4)26(32)29(14-10-11-15-33-5)23-16-21(22(28)17-24(23)35-27)25(31)30(19(2)3)20-12-8-7-9-13-20;1-6-33-19-27(4)26(31)28(16-10-11-17-32-5)23-18-21(14-15-24(23)34-27)25(30)29(20(2)3)22-12-8-7-9-13-22/h16-17,19-20H,6-15,18H2,1-5H3;14-15,18,20,22H,6-13,16-17,19H2,1-5H3.
What are the key properties of 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 1028.18 g/mol, XLogP of 10.40, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 157439587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).