(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

C21H30F3N3O4 — CID 127023509

IUPAC(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCO[C@@H]2CN(C(=O)NCc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.C2HF3O2/c1-15(2)21-10-11-24-18-14-22(9-8-17(18)13-21)19(23)20-12-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15,17-18H,8-14H2,1-2H3,(H,20,23);(H,6,7)/t17-,18-;/m1./s1
InChIKeyAWXBHXNKVZEPJZ-JAXOOIEVSA-N
MW445.48 g/mol
LogP2.96
Rot. Bonds3

About (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023509) has the molecular formula C21H30F3N3O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023509
Molecular FormulaC21H30F3N3O4
Molecular Weight445.48 g/mol
Exact Mass445.22
IUPAC Name(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCO[C@@H]2CN(C(=O)NCc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.C2HF3O2/c1-15(2)21-10-11-24-18-14-22(9-8-17(18)13-21)19(23)20-12-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15,17-18H,8-14H2,1-2H3,(H,20,23);(H,6,7)/t17-,18-;/m1./s1
InChIKeyAWXBHXNKVZEPJZ-JAXOOIEVSA-N
XLogP2.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5aR,9aS)-N-[(3-fluorophenyl)methyl]-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97403371
(5aR,9aS)-N-benzyl-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511311
(5aR,9aS)-N-benzyl-4-ethyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511322
(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511332
(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511368
(5aR,9aS)-4-acetyl-N-benzyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511612
3-(2-hydroxypropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]morpholine-4-carboxamide
CID 91660761
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 118745397
(1R,5S,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 127021304
3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022586
(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127022912
3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022934

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 127023509) is (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N1CCO[C@@H]2CN(C(=O)NCc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AWXBHXNKVZEPJZ-JAXOOIEVSA-N. The full InChI is InChI=1S/C19H29N3O2.C2HF3O2/c1-15(2)21-10-11-24-18-14-22(9-8-17(18)13-21)19(23)20-12-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,15,17-18H,8-14H2,1-2H3,(H,20,23);(H,6,7)/t17-,18-;/m1./s1.
What are the key properties of (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.48 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).