methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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

C31H29ClFN5O5 — CID 71263009

IUPACmethyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1onc(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
InChIInChI=1S/C31H29ClFN5O5/c1-16-6-4-9-23(36-30(40)28-17(2)27(38-43-28)21-7-5-8-22(32)26(21)33)25-14-18(12-13-34-25)20-11-10-19(35-31(41)42-3)15-24(20)37-29(16)39/h5,7-8,10-16,23H,4,6,9H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)/t16-,23+/m1/s1
InChIKeyXMYMNYSZSIQFNZ-MWTRTKDXSA-N
MW606.05 g/mol
LogP6.91
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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 71263009) has the molecular formula C31H29ClFN5O5 and a molecular weight of 606.05 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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 CID71263009
Molecular FormulaC31H29ClFN5O5
Molecular Weight606.05 g/mol
Exact Mass605.18
IUPAC Namemethyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1onc(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
InChIInChI=1S/C31H29ClFN5O5/c1-16-6-4-9-23(36-30(40)28-17(2)27(38-43-28)21-7-5-8-22(32)26(21)33)25-14-18(12-13-34-25)20-11-10-19(35-31(41)42-3)15-24(20)37-29(16)39/h5,7-8,10-16,23H,4,6,9H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)/t16-,23+/m1/s1
InChIKeyXMYMNYSZSIQFNZ-MWTRTKDXSA-N
XLogP6.91
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.05
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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 71263009) is methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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 COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1onc(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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 XMYMNYSZSIQFNZ-MWTRTKDXSA-N. The full InChI is InChI=1S/C31H29ClFN5O5/c1-16-6-4-9-23(36-30(40)28-17(2)27(38-43-28)21-7-5-8-22(32)26(21)33)25-14-18(12-13-34-25)20-11-10-19(35-31(41)42-3)15-24(20)37-29(16)39/h5,7-8,10-16,23H,4,6,9H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)/t16-,23+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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 606.05 g/mol, XLogP of 6.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4-methyl-1,2-oxazole-5-carbonyl]amino]-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 71263009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).