(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

C34H33Cl2FN4O3 — CID 138708430

IUPAC(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
SMILESC=Cc1cc2c3n(nc2cc1OC)C[C@@H]1[C@H](CO3)N(CC2CC2)[C@@](C)(C(=O)Nc2cccc(Cl)c2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H33Cl2FN4O3/c1-4-20-13-24-27(15-29(20)43-3)39-41-17-25-28(18-44-32(24)41)40(16-19-11-12-19)34(2,30(25)23-9-6-10-26(36)31(23)37)33(42)38-22-8-5-7-21(35)14-22/h4-10,13-15,19,25,28,30H,1,11-12,16-18H2,2-3H3,(H,38,42)/t25-,28+,30+,34-/m1/s1
InChIKeyGPULEHTXDJPJJC-IMUHISGGSA-N
MW635.57 g/mol
LogP7.42
Rot. Bonds7

About (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

(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 (PubChem CID 138708430) has the molecular formula C34H33Cl2FN4O3 and a molecular weight of 635.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138708430
Molecular FormulaC34H33Cl2FN4O3
Molecular Weight635.57 g/mol
Exact Mass634.19
IUPAC Name(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
SMILESC=Cc1cc2c3n(nc2cc1OC)C[C@@H]1[C@H](CO3)N(CC2CC2)[C@@](C)(C(=O)Nc2cccc(Cl)c2)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H33Cl2FN4O3/c1-4-20-13-24-27(15-29(20)43-3)39-41-17-25-28(18-44-32(24)41)40(16-19-11-12-19)34(2,30(25)23-9-6-10-26(36)31(23)37)33(42)38-22-8-5-7-21(35)14-22/h4-10,13-15,19,25,28,30H,1,11-12,16-18H2,2-3H3,(H,38,42)/t25-,28+,30+,34-/m1/s1
InChIKeyGPULEHTXDJPJJC-IMUHISGGSA-N
XLogP7.42
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.57
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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,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
(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)-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
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
(2'R,3R,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-methylsulfonylspiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-2-one
CID 130376438

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Cc1cc2c3n(nc2cc1OC)C[C@@H]1[C@H](CO3)N(CC2CC2)[C@@](C)(C(=O)Nc2cccc(Cl)c2)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (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?
The InChIKey is GPULEHTXDJPJJC-IMUHISGGSA-N. The full InChI is InChI=1S/C34H33Cl2FN4O3/c1-4-20-13-24-27(15-29(20)43-3)39-41-17-25-28(18-44-32(24)41)40(16-19-11-12-19)34(2,30(25)23-9-6-10-26(36)31(23)37)33(42)38-22-8-5-7-21(35)14-22/h4-10,13-15,19,25,28,30H,1,11-12,16-18H2,2-3H3,(H,38,42)/t25-,28+,30+,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 635.57 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138708430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).