N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C34H39F4N3O4 — CID 171853845

IUPACN-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)N[C@H]1[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)[C@H]3CC[C@@H]1/C3=C\C1CC1)CN(CC(C)(C)O)CC2
InChIInChI=1S/C34H39F4N3O4/c1-33(2,44)17-41-11-10-19-14-28(45-3)25(13-20(19)16-41)31(42)40-30-23-8-7-22(24(23)12-18-4-5-18)29(30)32(43)39-21-6-9-27(35)26(15-21)34(36,37)38/h6,9,12-15,18,22-23,29-30,44H,4-5,7-8,10-11,16-17H2,1-3H3,(H,39,43)(H,40,42)/b24-12-/t22-,23+,29-,30+/m0/s1
InChIKeyVRZXKRJQBKXMCL-FASNHRJFSA-N
MW629.70 g/mol
LogP5.71
Rot. Bonds8

About N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171853845) has the molecular formula C34H39F4N3O4 and a molecular weight of 629.70 g/mol. Its IUPAC name is N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171853845
Molecular FormulaC34H39F4N3O4
Molecular Weight629.70 g/mol
Exact Mass629.29
IUPAC NameN-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCOc1cc2c(cc1C(=O)N[C@H]1[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)[C@H]3CC[C@@H]1/C3=C\C1CC1)CN(CC(C)(C)O)CC2
InChIInChI=1S/C34H39F4N3O4/c1-33(2,44)17-41-11-10-19-14-28(45-3)25(13-20(19)16-41)31(42)40-30-23-8-7-22(24(23)12-18-4-5-18)29(30)32(43)39-21-6-9-27(35)26(15-21)34(36,37)38/h6,9,12-15,18,22-23,29-30,44H,4-5,7-8,10-11,16-17H2,1-3H3,(H,39,43)(H,40,42)/b24-12-/t22-,23+,29-,30+/m0/s1
InChIKeyVRZXKRJQBKXMCL-FASNHRJFSA-N
XLogP5.71
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-7-methoxy-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 176589837
2-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-5-methoxypyridine-4-carboxamide
CID 171853833
(1R,2S,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[5-(5,8-dioxaspiro[3.4]octan-2-ylmethoxymethyl)-2-methoxybenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 176870581
(1R,2S,3R,4R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxybenzoyl]amino]-7-(2,2,2-trifluoroethylidene)bicyclo[2.2.1]heptane-2-carboxamide
CID 170901150
N-[(2R,3S,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carboxamide
CID 176589825
tert-butyl 4-fluoro-3-[3-[[(1R,2R,3S,4R,7Z)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-(2-methoxy-2-oxoethylidene)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 171854498
(2Z)-2-[(3S)-2-[[5-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methoxybenzoyl]amino]-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-bicyclo[2.2.1]heptanylidene]acetic acid
CID 176816351
5-[(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-bicyclo[2.2.1]heptanyl]-2-methoxybenzamide
CID 172550846
[[3-[5-[[(2R,3S,7Z)-7-(cyclopentylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-6-methoxy-3-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-5-yl]-cyclopropylmethyl] N-phenylcarbamate
CID 176589846
tert-butyl N-[(2S,3R,7Z)-3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-methoxybenzoyl]amino]-7-(cyclopropylmethylidene)bicyclo[2.2.1]heptane-2-carbonyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 176816378
tert-butyl N-[(1R,2S,3R,4R,7Z)-3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-methoxybenzoyl]amino]-7-(cyclopropylmethylidene)bicyclo[2.2.1]heptane-2-carbonyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 171854495
5-bromo-N-[(2R,3S)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]-2-methoxypyridine-3-carboxamide
CID 171853828

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171853845) is N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)N[C@H]1[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)[C@H]3CC[C@@H]1/C3=C\C1CC1)CN(CC(C)(C)O)CC2.
What is the InChIKey of N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is VRZXKRJQBKXMCL-FASNHRJFSA-N. The full InChI is InChI=1S/C34H39F4N3O4/c1-33(2,44)17-41-11-10-19-14-28(45-3)25(13-20(19)16-41)31(42)40-30-23-8-7-22(24(23)12-18-4-5-18)29(30)32(43)39-21-6-9-27(35)26(15-21)34(36,37)38/h6,9,12-15,18,22-23,29-30,44H,4-5,7-8,10-11,16-17H2,1-3H3,(H,39,43)(H,40,42)/b24-12-/t22-,23+,29-,30+/m0/s1.
What are the key properties of N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 629.70 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171853845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).