(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane

C45H52Cl2N2O5 — CID 143861537

IUPAC(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)CC1.CC[C@H](c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)O)N(C)C(=O)[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C35H32Cl2N2O5.C10H20/c1-3-29(22-7-5-4-6-8-22)39-19-25-18-32-30(16-24(25)17-31(39)35(41)42)38(2)34(40)33(44-32)23-10-12-26(13-11-23)43-20-21-9-14-27(36)28(37)15-21;1-8(2)10-6-4-9(3)5-7-10/h4-16,18,29,31,33H,3,17,19-20H2,1-2H3,(H,41,42);8-10H,4-7H2,1-3H3/t29-,31?,33-;/m1./s1
InChIKeyIRYRYMFBHDFQCU-ICUAEHSSSA-N
MW771.83 g/mol
LogP11.10
Rot. Bonds9

About (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane

(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane (PubChem CID 143861537) has the molecular formula C45H52Cl2N2O5 and a molecular weight of 771.83 g/mol. Its IUPAC name is (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane
PubChem CID143861537
Molecular FormulaC45H52Cl2N2O5
Molecular Weight771.83 g/mol
Exact Mass770.33
IUPAC Name(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)CC1.CC[C@H](c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)O)N(C)C(=O)[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C35H32Cl2N2O5.C10H20/c1-3-29(22-7-5-4-6-8-22)39-19-25-18-32-30(16-24(25)17-31(39)35(41)42)38(2)34(40)33(44-32)23-10-12-26(13-11-23)43-20-21-9-14-27(36)28(37)15-21;1-8(2)10-6-4-9(3)5-7-10/h4-16,18,29,31,33H,3,17,19-20H2,1-2H3,(H,41,42);8-10H,4-7H2,1-3H3/t29-,31?,33-;/m1./s1
InChIKeyIRYRYMFBHDFQCU-ICUAEHSSSA-N
XLogP11.10
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.83
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane?
The IUPAC name of (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane (CID 143861537) is (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane?
The canonical SMILES for (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane is CC1CCC(C(C)C)CC1.CC[C@H](c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)O)N(C)C(=O)[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane?
The InChIKey is IRYRYMFBHDFQCU-ICUAEHSSSA-N. The full InChI is InChI=1S/C35H32Cl2N2O5.C10H20/c1-3-29(22-7-5-4-6-8-22)39-19-25-18-32-30(16-24(25)17-31(39)35(41)42)38(2)34(40)33(44-32)23-10-12-26(13-11-23)43-20-21-9-14-27(36)28(37)15-21;1-8(2)10-6-4-9(3)5-7-10/h4-16,18,29,31,33H,3,17,19-20H2,1-2H3,(H,41,42);8-10H,4-7H2,1-3H3/t29-,31?,33-;/m1./s1.
What are the key properties of (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane?
(3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane has a molecular weight of 771.83 g/mol, XLogP of 11.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carboxylic acid;1-methyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 143861537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).