(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid

C43H36Cl2N4O7 — CID 154512609

IUPAC(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3
InChIInChI=1S/C43H36Cl2N4O7/c1-54-42(51)37(17-25-2-7-28(8-3-25)29-9-4-26(21-46)5-10-29)48-41(50)38-19-31-18-36-39(20-32(31)23-49(38)43(52)53)56-40(22-47-36)30-11-13-33(14-12-30)55-24-27-6-15-34(44)35(45)16-27/h2-16,18,20,37-38,40,47H,17,19,22-24H2,1H3,(H,48,50)(H,52,53)/t37-,38?,40+/m0/s1
InChIKeyOXIAPWSXFCIYFF-SDWIRWKKSA-N
MW791.69 g/mol
LogP7.96
Rot. Bonds10

About (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid

(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid (PubChem CID 154512609) has the molecular formula C43H36Cl2N4O7 and a molecular weight of 791.69 g/mol. Its IUPAC name is (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
PubChem CID154512609
Molecular FormulaC43H36Cl2N4O7
Molecular Weight791.69 g/mol
Exact Mass790.20
IUPAC Name(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3
InChIInChI=1S/C43H36Cl2N4O7/c1-54-42(51)37(17-25-2-7-28(8-3-25)29-9-4-26(21-46)5-10-29)48-41(50)38-19-31-18-36-39(20-32(31)23-49(38)43(52)53)56-40(22-47-36)30-11-13-33(14-12-30)55-24-27-6-15-34(44)35(45)16-27/h2-16,18,20,37-38,40,47H,17,19,22-24H2,1H3,(H,48,50)(H,52,53)/t37-,38?,40+/m0/s1
InChIKeyOXIAPWSXFCIYFF-SDWIRWKKSA-N
XLogP7.96
TPSA150.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.69
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid?
The IUPAC name of (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid (CID 154512609) is (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid.
What is the SMILES notation for (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid?
The canonical SMILES for (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)O)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CN3.
What is the InChIKey of (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid?
The InChIKey is OXIAPWSXFCIYFF-SDWIRWKKSA-N. The full InChI is InChI=1S/C43H36Cl2N4O7/c1-54-42(51)37(17-25-2-7-28(8-3-25)29-9-4-26(21-46)5-10-29)48-41(50)38-19-31-18-36-39(20-32(31)23-49(38)43(52)53)56-40(22-47-36)30-11-13-33(14-12-30)55-24-27-6-15-34(44)35(45)16-27/h2-16,18,20,37-38,40,47H,17,19,22-24H2,1H3,(H,48,50)(H,52,53)/t37-,38?,40+/m0/s1.
What are the key properties of (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid?
(3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid has a molecular weight of 791.69 g/mol, XLogP of 7.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylic acid is sourced from PubChem (CID 154512609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).