methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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

C30H29ClFN5O5 — CID 89410438

About methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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)-4,5-dihydro-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 89410438) has the molecular formula C30H29ClFN5O5 and a molecular weight of 594.04 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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 Name: methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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: 89410438
• Molecular Formula: C30H29ClFN5O5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.18
• IUPAC Name: methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C1CC(c3cccc(Cl)c3F)=NO1)c1cc-2ccn1
• InChI: InChI=1S/C30H29ClFN5O5/c1-16-5-3-8-22(35-29(39)26-15-24(37-42-26)20-6-4-7-21(31)27(20)32)25-13-17(11-12-33-25)19-10-9-18(34-30(40)41-2)14-23(19)36-28(16)38/h4,6-7,9-14,16,22,26H,3,5,8,15H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t16-,22+,26?/m1/s1
• InChIKey: CCDQGHRWNQBCJF-BFZAXVBZSA-N
• XLogP: 5.83
• TPSA: 131.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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)-4,5-dihydro-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 89410438) is methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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)-4,5-dihydro-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)-4,5-dihydro-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)C1CC(c3cccc(Cl)c3F)=NO1)c1cc-2ccn1.

What is the InChIKey of methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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 CCDQGHRWNQBCJF-BFZAXVBZSA-N. The full InChI is InChI=1S/C30H29ClFN5O5/c1-16-5-3-8-22(35-29(39)26-15-24(37-42-26)20-6-4-7-21(31)27(20)32)25-13-17(11-12-33-25)19-10-9-18(34-30(40)41-2)14-23(19)36-28(16)38/h4,6-7,9-14,16,22,26H,3,5,8,15H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t16-,22+,26?/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-[[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-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)-4,5-dihydro-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 594.04 g/mol, XLogP of 5.83, 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)-4,5-dihydro-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 89410438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).