methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride

C30H30Cl2FN7O4 — CID 155535014

IUPACmethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl
InChIInChI=1S/C30H29ClFN7O4.ClH/c1-16-6-4-8-22(35-29(41)27-17(2)39(38-37-27)25-9-5-7-21(31)26(25)32)24-14-18(12-13-33-24)20-11-10-19(34-30(42)43-3)15-23(20)36-28(16)40;/h5,7,9-16,22H,4,6,8H2,1-3H3,(H,34,42)(H,35,41)(H,36,40);1H/t16-,22+;/m1./s1
InChIKeyXZAURGAAHLXVTD-DHIMAAOOSA-N
MW642.52 g/mol
LogP6.26
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride

methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride (PubChem CID 155535014) has the molecular formula C30H30Cl2FN7O4 and a molecular weight of 642.52 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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride
PubChem CID155535014
Molecular FormulaC30H30Cl2FN7O4
Molecular Weight642.52 g/mol
Exact Mass641.17
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl
InChIInChI=1S/C30H29ClFN7O4.ClH/c1-16-6-4-8-22(35-29(41)27-17(2)39(38-37-27)25-9-5-7-21(31)26(25)32)24-14-18(12-13-33-24)20-11-10-19(34-30(42)43-3)15-23(20)36-28(16)40;/h5,7,9-16,22H,4,6,8H2,1-3H3,(H,34,42)(H,35,41)(H,36,40);1H/t16-,22+;/m1./s1
InChIKeyXZAURGAAHLXVTD-DHIMAAOOSA-N
XLogP6.26
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.52
LogP ≤ 56.26
H-Bond Donors ≤ 53
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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride 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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride?
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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride (CID 155535014) is methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride.
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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride?
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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl.
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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride?
The InChIKey is XZAURGAAHLXVTD-DHIMAAOOSA-N. The full InChI is InChI=1S/C30H29ClFN7O4.ClH/c1-16-6-4-8-22(35-29(41)27-17(2)39(38-37-27)25-9-5-7-21(31)26(25)32)24-14-18(12-13-33-24)20-11-10-19(34-30(42)43-3)15-23(20)36-28(16)40;/h5,7,9-16,22H,4,6,8H2,1-3H3,(H,34,42)(H,35,41)(H,36,40);1H/t16-,22+;/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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride?
methyl N-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methyltriazole-4-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;hydrochloride has a molecular weight of 642.52 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 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-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate;hydrochloride is sourced from PubChem (CID 155535014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).