(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid

C31H27Cl2FN4O3 — CID 129271331

IUPAC(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid
SMILESC[C@]1(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4ccc(C(=O)O)cc4n3C[C@@H]2N1CC1CC1
InChIInChI=1S/C31H27Cl2FN4O3/c1-31(30(41)35-19-5-2-4-18(32)13-19)26(20-6-3-7-21(33)27(20)34)25-24(38(31)14-16-8-9-16)15-37-23-12-17(29(39)40)10-11-22(23)36-28(25)37/h2-7,10-13,16,24-26H,8-9,14-15H2,1H3,(H,35,41)(H,39,40)/t24-,25+,26-,31+/m0/s1
InChIKeyIAHPBNRWORGXGT-GURVGDRESA-N
MW593.49 g/mol
LogP6.55
Rot. Bonds6

About (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid

(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid (PubChem CID 129271331) has the molecular formula C31H27Cl2FN4O3 and a molecular weight of 593.49 g/mol. Its IUPAC name is (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid
PubChem CID129271331
Molecular FormulaC31H27Cl2FN4O3
Molecular Weight593.49 g/mol
Exact Mass592.14
IUPAC Name(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid
SMILESC[C@]1(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4ccc(C(=O)O)cc4n3C[C@@H]2N1CC1CC1
InChIInChI=1S/C31H27Cl2FN4O3/c1-31(30(41)35-19-5-2-4-18(32)13-19)26(20-6-3-7-21(33)27(20)34)25-24(38(31)14-16-8-9-16)15-37-23-12-17(29(39)40)10-11-22(23)36-28(25)37/h2-7,10-13,16,24-26H,8-9,14-15H2,1H3,(H,35,41)(H,39,40)/t24-,25+,26-,31+/m0/s1
InChIKeyIAHPBNRWORGXGT-GURVGDRESA-N
XLogP6.55
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide
CID 129271316
(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-(dimethylamino)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4-carboxamide
CID 129271400
methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
CID 159782774
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 146426381
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 155455956
(3R,4R,5R,7R)-4-(3-bromo-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5-methyl-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708180
(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-12-carboxylic acid
CID 146509041
(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbut-2-enyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708315
(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbutyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708192
(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-4-methyl-5-(2-methylpropyl)-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-13-carboxylic acid
CID 130381421
(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-6-(cyclopropylmethyl)-13-ethenyl-14-methoxy-5-methyl-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-5-carboxamide
CID 138708430
(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide
CID 130381068

Frequently Asked Questions

What is the IUPAC name of (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid?
The IUPAC name of (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid (CID 129271331) is (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid.
What is the SMILES notation for (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid?
The canonical SMILES for (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid is C[C@]1(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Cl)c2F)[C@@H]2c3nc4ccc(C(=O)O)cc4n3C[C@@H]2N1CC1CC1.
What is the InChIKey of (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid?
The InChIKey is IAHPBNRWORGXGT-GURVGDRESA-N. The full InChI is InChI=1S/C31H27Cl2FN4O3/c1-31(30(41)35-19-5-2-4-18(32)13-19)26(20-6-3-7-21(33)27(20)34)25-24(38(31)14-16-8-9-16)15-37-23-12-17(29(39)40)10-11-22(23)36-28(25)37/h2-7,10-13,16,24-26H,8-9,14-15H2,1H3,(H,35,41)(H,39,40)/t24-,25+,26-,31+/m0/s1.
What are the key properties of (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid?
(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid has a molecular weight of 593.49 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 129271331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).