methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C28H28ClFN8O4 — CID 139208762

IUPACmethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C28H28ClFN8O4/c1-14-6-4-8-19(34-27(40)24-15(2)38(37-36-24)22-9-5-7-18(29)23(22)30)25-31-13-21(33-25)17-11-10-16(32-28(41)42-3)12-20(17)35-26(14)39/h5,7,9-14,19H,4,6,8H2,1-3H3,(H,31,33)(H,32,41)(H,34,40)(H,35,39)/t14-,19+/m1/s1
InChIKeyOLFNUCAUGWOZNW-KUHUBIRLSA-N
MW595.04 g/mol
LogP5.17
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 139208762) has the molecular formula C28H28ClFN8O4 and a molecular weight of 595.04 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID139208762
Molecular FormulaC28H28ClFN8O4
Molecular Weight595.04 g/mol
Exact Mass594.19
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1
InChIInChI=1S/C28H28ClFN8O4/c1-14-6-4-8-19(34-27(40)24-15(2)38(37-36-24)22-9-5-7-18(29)23(22)30)25-31-13-21(33-25)17-11-10-16(32-28(41)42-3)12-20(17)35-26(14)39/h5,7,9-14,19H,4,6,8H2,1-3H3,(H,31,33)(H,32,41)(H,34,40)(H,35,39)/t14-,19+/m1/s1
InChIKeyOLFNUCAUGWOZNW-KUHUBIRLSA-N
XLogP5.17
TPSA155.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.04
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-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]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 139208762) is methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is OLFNUCAUGWOZNW-KUHUBIRLSA-N. The full InChI is InChI=1S/C28H28ClFN8O4/c1-14-6-4-8-19(34-27(40)24-15(2)38(37-36-24)22-9-5-7-18(29)23(22)30)25-31-13-21(33-25)17-11-10-16(32-28(41)42-3)12-20(17)35-26(14)39/h5,7,9-14,19H,4,6,8H2,1-3H3,(H,31,33)(H,32,41)(H,34,40)(H,35,39)/t14-,19+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 595.04 g/mol, XLogP of 5.17, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 139208762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).