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

C37H39F4N3O7 — CID 176816378

IUPACtert-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
SMILESCOc1ccc(C2=NOC3COCC23)cc1C(=O)N[C@@H]1C2CCC(/C2=C/C2CC2)[C@@H]1C(=O)N(C(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C37H39F4N3O7/c1-36(2,3)50-35(47)44(20-8-11-27(38)26(15-20)37(39,40)41)34(46)30-21-9-10-22(23(21)13-18-5-6-18)32(30)42-33(45)24-14-19(7-12-28(24)48-4)31-25-16-49-17-29(25)51-43-31/h7-8,11-15,18,21-22,25,29-30,32H,5-6,9-10,16-17H2,1-4H3,(H,42,45)/b23-13-/t21?,22?,25?,29?,30-,32+/m0/s1
InChIKeyDVUSUXZATNQWOQ-RTKVVKMZSA-N
MW713.73 g/mol
LogP6.66
Rot. Bonds7

About 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

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 (PubChem CID 176816378) has the molecular formula C37H39F4N3O7 and a molecular weight of 713.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176816378
Molecular FormulaC37H39F4N3O7
Molecular Weight713.73 g/mol
Exact Mass713.27
IUPAC Nametert-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
SMILESCOc1ccc(C2=NOC3COCC23)cc1C(=O)N[C@@H]1C2CCC(/C2=C/C2CC2)[C@@H]1C(=O)N(C(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C37H39F4N3O7/c1-36(2,3)50-35(47)44(20-8-11-27(38)26(15-20)37(39,40)41)34(46)30-21-9-10-22(23(21)13-18-5-6-18)32(30)42-33(45)24-14-19(7-12-28(24)48-4)31-25-16-49-17-29(25)51-43-31/h7-8,11-15,18,21-22,25,29-30,32H,5-6,9-10,16-17H2,1-4H3,(H,42,45)/b23-13-/t21?,22?,25?,29?,30-,32+/m0/s1
InChIKeyDVUSUXZATNQWOQ-RTKVVKMZSA-N
XLogP6.66
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.73
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
[[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
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
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
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
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxypropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943239
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NOC3COCC23)cc1C(=O)N[C@@H]1C2CCC(/C2=C/C2CC2)[C@@H]1C(=O)N(C(=O)OC(C)(C)C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is DVUSUXZATNQWOQ-RTKVVKMZSA-N. The full InChI is InChI=1S/C37H39F4N3O7/c1-36(2,3)50-35(47)44(20-8-11-27(38)26(15-20)37(39,40)41)34(46)30-21-9-10-22(23(21)13-18-5-6-18)32(30)42-33(45)24-14-19(7-12-28(24)48-4)31-25-16-49-17-29(25)51-43-31/h7-8,11-15,18,21-22,25,29-30,32H,5-6,9-10,16-17H2,1-4H3,(H,42,45)/b23-13-/t21?,22?,25?,29?,30-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 713.73 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176816378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).