(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

C32H29BrClFN4O4 — CID 138708180

IUPAC(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
SMILESC[C@]1(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Br)c2F)[C@@H]2Cn3nc4cc(C(=O)O)ccc4c3OC[C@@H]2N1CC1CC1
InChIInChI=1S/C32H29BrClFN4O4/c1-32(31(42)36-20-5-2-4-19(34)13-20)27(22-6-3-7-24(33)28(22)35)23-15-39-29(43-16-26(23)38(32)14-17-8-9-17)21-11-10-18(30(40)41)12-25(21)37-39/h2-7,10-13,17,23,26-27H,8-9,14-16H2,1H3,(H,36,42)(H,40,41)/t23-,26+,27+,32-/m1/s1
InChIKeyPCOZHHSJIWKFFU-NIJAFAIASA-N
MW667.96 g/mol
LogP6.57
Rot. Bonds6

About (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

(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 (PubChem CID 138708180) has the molecular formula C32H29BrClFN4O4 and a molecular weight of 667.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138708180
Molecular FormulaC32H29BrClFN4O4
Molecular Weight667.96 g/mol
Exact Mass666.10
IUPAC Name(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
SMILESC[C@]1(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Br)c2F)[C@@H]2Cn3nc4cc(C(=O)O)ccc4c3OC[C@@H]2N1CC1CC1
InChIInChI=1S/C32H29BrClFN4O4/c1-32(31(42)36-20-5-2-4-19(34)13-20)27(22-6-3-7-24(33)28(22)35)23-15-39-29(43-16-26(23)38(32)14-17-8-9-17)21-11-10-18(30(40)41)12-25(21)37-39/h2-7,10-13,17,23,26-27H,8-9,14-16H2,1H3,(H,36,42)(H,40,41)/t23-,26+,27+,32-/m1/s1
InChIKeyPCOZHHSJIWKFFU-NIJAFAIASA-N
XLogP6.57
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.96
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
(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
(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
(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
(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
(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
methyl (3R,5R,7S)-4-(2-chlorocyclopenta-2,4-dien-1-yl)-5-[(3-chlorophenyl)carbamoyl]-6-(cyclopropylmethyl)-5,15-dimethyl-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylate
CID 154999423
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cccc(Br)c2F)[C@@H]2Cn3nc4cc(C(=O)O)ccc4c3OC[C@@H]2N1CC1CC1.
What is the InChIKey of (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?
The InChIKey is PCOZHHSJIWKFFU-NIJAFAIASA-N. The full InChI is InChI=1S/C32H29BrClFN4O4/c1-32(31(42)36-20-5-2-4-19(34)13-20)27(22-6-3-7-24(33)28(22)35)23-15-39-29(43-16-26(23)38(32)14-17-8-9-17)21-11-10-18(30(40)41)12-25(21)37-39/h2-7,10-13,17,23,26-27H,8-9,14-16H2,1H3,(H,36,42)(H,40,41)/t23-,26+,27+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 667.96 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138708180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).