[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate

C33H27Cl2F3N6O5 — CID 155102272

IUPAC[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate
SMILESCNC(=O)Oc1noc2cc(-n3c(NC(C)c4ccc(C(F)(F)F)cc4)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(Cl)c3)C4)ccc12
InChIInChI=1S/C33H27Cl2F3N6O5/c1-16-12-23-26(15-43(16)29(45)19-6-11-24(34)25(35)13-19)41-31(40-17(2)18-4-7-20(8-5-18)33(36,37)38)44(30(23)46)21-9-10-22-27(14-21)49-42-28(22)48-32(47)39-3/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,39,47)(H,40,41)/t16-,17?/m1/s1
InChIKeyNFLWOPKLBWGIKO-TZHYSIJRSA-N
MW715.52 g/mol
LogP7.18
Rot. Bonds6

About [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate

[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate (PubChem CID 155102272) has the molecular formula C33H27Cl2F3N6O5 and a molecular weight of 715.52 g/mol. Its IUPAC name is [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate
PubChem CID155102272
Molecular FormulaC33H27Cl2F3N6O5
Molecular Weight715.52 g/mol
Exact Mass714.14
IUPAC Name[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate
SMILESCNC(=O)Oc1noc2cc(-n3c(NC(C)c4ccc(C(F)(F)F)cc4)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(Cl)c3)C4)ccc12
InChIInChI=1S/C33H27Cl2F3N6O5/c1-16-12-23-26(15-43(16)29(45)19-6-11-24(34)25(35)13-19)41-31(40-17(2)18-4-7-20(8-5-18)33(36,37)38)44(30(23)46)21-9-10-22-27(14-21)49-42-28(22)48-32(47)39-3/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,39,47)(H,40,41)/t16-,17?/m1/s1
InChIKeyNFLWOPKLBWGIKO-TZHYSIJRSA-N
XLogP7.18
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.52
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate?
The IUPAC name of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate (CID 155102272) is [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate.
What is the SMILES notation for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate?
The canonical SMILES for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate is CNC(=O)Oc1noc2cc(-n3c(NC(C)c4ccc(C(F)(F)F)cc4)nc4c(c3=O)C[C@@H](C)N(C(=O)c3ccc(Cl)c(Cl)c3)C4)ccc12.
What is the InChIKey of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate?
The InChIKey is NFLWOPKLBWGIKO-TZHYSIJRSA-N. The full InChI is InChI=1S/C33H27Cl2F3N6O5/c1-16-12-23-26(15-43(16)29(45)19-6-11-24(34)25(35)13-19)41-31(40-17(2)18-4-7-20(8-5-18)33(36,37)38)44(30(23)46)21-9-10-22-27(14-21)49-42-28(22)48-32(47)39-3/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,39,47)(H,40,41)/t16-,17?/m1/s1.
What are the key properties of [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate?
[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate has a molecular weight of 715.52 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate is sourced from PubChem (CID 155102272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).