N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide

C28H27F3N2O4 — CID 71161471

IUPACN-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3Oc3ccc(C(F)(F)F)cc3C2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H27F3N2O4/c1-27(2,3)32-25(34)24-21-15-18(28(29,30)31)11-14-23(21)37-22-8-6-5-7-20(22)26(35)33(24)16-17-9-12-19(36-4)13-10-17/h5-15,24H,16H2,1-4H3,(H,32,34)
InChIKeyQYONWJNIXBOFGG-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.12
Rot. Bonds4

About N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide

N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide (PubChem CID 71161471) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide
PubChem CID71161471
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC NameN-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide
SMILESCOc1ccc(CN2C(=O)c3ccccc3Oc3ccc(C(F)(F)F)cc3C2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H27F3N2O4/c1-27(2,3)32-25(34)24-21-15-18(28(29,30)31)11-14-23(21)37-22-8-6-5-7-20(22)26(35)33(24)16-17-9-12-19(36-4)13-10-17/h5-15,24H,16H2,1-4H3,(H,32,34)
InChIKeyQYONWJNIXBOFGG-UHFFFAOYSA-N
XLogP6.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide
CID 71161815
N-tert-butyl-7-[(4-methoxyphenyl)methyl]-5,6-dioxo-8H-imidazo[1,5-a]pyrazine-8-carboxamide
CID 71162173
N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
CID 53242441
N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide
CID 71161820
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide
CID 134838501
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
methyl 5-oxo-3,4-diphenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrole-2-carboxylate
CID 166447882
(1R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 92656066
N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide
CID 52918047
8-benzyl-N-tert-butyl-9-oxo-5-oxa-8-azatetracyclo[8.8.0.02,6.013,18]octadeca-1(10),2(6),3,11,13,15,17-heptaene-7-carboxamide
CID 71162127

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide?
The IUPAC name of N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide (CID 71161471) is N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide.
What is the SMILES notation for N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide?
The canonical SMILES for N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide is COc1ccc(CN2C(=O)c3ccccc3Oc3ccc(C(F)(F)F)cc3C2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide?
The InChIKey is QYONWJNIXBOFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-27(2,3)32-25(34)24-21-15-18(28(29,30)31)11-14-23(21)37-22-8-6-5-7-20(22)26(35)33(24)16-17-9-12-19(36-4)13-10-17/h5-15,24H,16H2,1-4H3,(H,32,34).
What are the key properties of N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide?
N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide is sourced from PubChem (CID 71161471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).