14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid

C31H31ClF2N4O5 — CID 129102308

IUPAC14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid
SMILESO=C(O)Nc1ccc(Cl)c(F)c1[C@@H]1CCCN(C(=O)C2CCCCC(C(=O)O)Nc3ccc(F)cc3-c3ccnc2c3)C1
InChIInChI=1S/C31H31ClF2N4O5/c32-22-8-10-24(37-31(42)43)27(28(22)34)18-4-3-13-38(16-18)29(39)20-5-1-2-6-25(30(40)41)36-23-9-7-19(33)15-21(23)17-11-12-35-26(20)14-17/h7-12,14-15,18,20,25,36-37H,1-6,13,16H2,(H,40,41)(H,42,43)/t18-,20?,25?/m1/s1
InChIKeyCNGFGKSQPMDWPF-OBYNWZINSA-N
MW613.06 g/mol
LogP6.70
Rot. Bonds4

About 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid

14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid (PubChem CID 129102308) has the molecular formula C31H31ClF2N4O5 and a molecular weight of 613.06 g/mol. Its IUPAC name is 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid.

Molecular Properties

Compound Name14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid
PubChem CID129102308
Molecular FormulaC31H31ClF2N4O5
Molecular Weight613.06 g/mol
Exact Mass612.20
IUPAC Name14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid
SMILESO=C(O)Nc1ccc(Cl)c(F)c1[C@@H]1CCCN(C(=O)C2CCCCC(C(=O)O)Nc3ccc(F)cc3-c3ccnc2c3)C1
InChIInChI=1S/C31H31ClF2N4O5/c32-22-8-10-24(37-31(42)43)27(28(22)34)18-4-3-13-38(16-18)29(39)20-5-1-2-6-25(30(40)41)36-23-9-7-19(33)15-21(23)17-11-12-35-26(20)14-17/h7-12,14-15,18,20,25,36-37H,1-6,13,16H2,(H,40,41)(H,42,43)/t18-,20?,25?/m1/s1
InChIKeyCNGFGKSQPMDWPF-OBYNWZINSA-N
XLogP6.70
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.06
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
The IUPAC name of 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid (CID 129102308) is 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid.
What is the SMILES notation for 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
The canonical SMILES for 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid is O=C(O)Nc1ccc(Cl)c(F)c1[C@@H]1CCCN(C(=O)C2CCCCC(C(=O)O)Nc3ccc(F)cc3-c3ccnc2c3)C1.
What is the InChIKey of 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
The InChIKey is CNGFGKSQPMDWPF-OBYNWZINSA-N. The full InChI is InChI=1S/C31H31ClF2N4O5/c32-22-8-10-24(37-31(42)43)27(28(22)34)18-4-3-13-38(16-18)29(39)20-5-1-2-6-25(30(40)41)36-23-9-7-19(33)15-21(23)17-11-12-35-26(20)14-17/h7-12,14-15,18,20,25,36-37H,1-6,13,16H2,(H,40,41)(H,42,43)/t18-,20?,25?/m1/s1.
What are the key properties of 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid?
14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid has a molecular weight of 613.06 g/mol, XLogP of 6.70, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(3S)-3-[6-(carboxyamino)-3-chloro-2-fluorophenyl]piperidine-1-carbonyl]-4-fluoro-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylic acid is sourced from PubChem (CID 129102308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).