methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C32H33ClFN7O5 — CID 71263037

IUPACmethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCOc1cc2cc(n1)[C@@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)CCC[C@@H](C)C(=O)Nc1cc(NC(=O)OC)ccc1-2
InChIInChI=1S/C32H33ClFN7O5/c1-5-46-27-15-19-14-25(36-27)23(37-31(43)29-18(3)41(40-39-29)26-11-7-9-22(33)28(26)34)10-6-8-17(2)30(42)38-24-16-20(12-13-21(19)24)35-32(44)45-4/h7,9,11-17,23H,5-6,8,10H2,1-4H3,(H,35,44)(H,37,43)(H,38,42)/t17-,23+/m1/s1
InChIKeyRARLNEPFEYCBTO-HXOBKFHXSA-N
MW650.11 g/mol
LogP6.24
Rot. Bonds6

About methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 71263037) has the molecular formula C32H33ClFN7O5 and a molecular weight of 650.11 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID71263037
Molecular FormulaC32H33ClFN7O5
Molecular Weight650.11 g/mol
Exact Mass649.22
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCCOc1cc2cc(n1)[C@@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)CCC[C@@H](C)C(=O)Nc1cc(NC(=O)OC)ccc1-2
InChIInChI=1S/C32H33ClFN7O5/c1-5-46-27-15-19-14-25(36-27)23(37-31(43)29-18(3)41(40-39-29)26-11-7-9-22(33)28(26)34)10-6-8-17(2)30(42)38-24-16-20(12-13-21(19)24)35-32(44)45-4/h7,9,11-17,23H,5-6,8,10H2,1-4H3,(H,35,44)(H,37,43)(H,38,42)/t17-,23+/m1/s1
InChIKeyRARLNEPFEYCBTO-HXOBKFHXSA-N
XLogP6.24
TPSA149.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 71263037) is methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is CCOc1cc2cc(n1)[C@@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)CCC[C@@H](C)C(=O)Nc1cc(NC(=O)OC)ccc1-2.
What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is RARLNEPFEYCBTO-HXOBKFHXSA-N. The full InChI is InChI=1S/C32H33ClFN7O5/c1-5-46-27-15-19-14-25(36-27)23(37-31(43)29-18(3)41(40-39-29)26-11-7-9-22(33)28(26)34)10-6-8-17(2)30(42)38-24-16-20(12-13-21(19)24)35-32(44)45-4/h7,9,11-17,23H,5-6,8,10H2,1-4H3,(H,35,44)(H,37,43)(H,38,42)/t17-,23+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 650.11 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-17-ethoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 71263037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).