(10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid

C29H27ClFN7O4 — CID 89410448

IUPAC(10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(N)c(C(=O)O)cc3-c3ccnc2c3)nnn1-c1cccc(Cl)c1F
InChIInChI=1S/C29H27ClFN7O4/c1-14-5-3-7-21(34-28(40)26-15(2)38(37-36-26)24-8-4-6-19(30)25(24)31)23-11-16(9-10-33-23)17-12-18(29(41)42)20(32)13-22(17)35-27(14)39/h4,6,8-14,21H,3,5,7,32H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)/t14-,21+/m1/s1
InChIKeyFJQGZNBCMQORDA-SZNDQCEHSA-N
MW592.03 g/mol
LogP4.94
Rot. Bonds4

About (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid

(10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid (PubChem CID 89410448) has the molecular formula C29H27ClFN7O4 and a molecular weight of 592.03 g/mol. Its IUPAC name is (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name(10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid
PubChem CID89410448
Molecular FormulaC29H27ClFN7O4
Molecular Weight592.03 g/mol
Exact Mass591.18
IUPAC Name(10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(N)c(C(=O)O)cc3-c3ccnc2c3)nnn1-c1cccc(Cl)c1F
InChIInChI=1S/C29H27ClFN7O4/c1-14-5-3-7-21(34-28(40)26-15(2)38(37-36-26)24-8-4-6-19(30)25(24)31)23-11-16(9-10-33-23)17-12-18(29(41)42)20(32)13-22(17)35-27(14)39/h4,6,8-14,21H,3,5,7,32H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)/t14-,21+/m1/s1
InChIKeyFJQGZNBCMQORDA-SZNDQCEHSA-N
XLogP4.94
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.03
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid?
The IUPAC name of (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid (CID 89410448) is (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid.
What is the SMILES notation for (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid?
The canonical SMILES for (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid is Cc1c(C(=O)N[C@H]2CCC[C@@H](C)C(=O)Nc3cc(N)c(C(=O)O)cc3-c3ccnc2c3)nnn1-c1cccc(Cl)c1F.
What is the InChIKey of (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid?
The InChIKey is FJQGZNBCMQORDA-SZNDQCEHSA-N. The full InChI is InChI=1S/C29H27ClFN7O4/c1-14-5-3-7-21(34-28(40)26-15(2)38(37-36-26)24-8-4-6-19(30)25(24)31)23-11-16(9-10-33-23)17-12-18(29(41)42)20(32)13-22(17)35-27(14)39/h4,6,8-14,21H,3,5,7,32H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)/t14-,21+/m1/s1.
What are the key properties of (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid?
(10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid has a molecular weight of 592.03 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-5-amino-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),2,4,6,15,17-hexaene-4-carboxylic acid is sourced from PubChem (CID 89410448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).