N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide

C18H23N5O3 — CID 97013204

IUPACN-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCC(=O)N1CCO[C@@H]2CCCC[C@@H]21)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H23N5O3/c24-17(23-9-10-26-16-4-2-1-3-15(16)23)7-8-19-18(25)12-5-6-13-14(11-12)21-22-20-13/h5-6,11,15-16H,1-4,7-10H2,(H,19,25)(H,20,21,22)/t15-,16+/m0/s1
InChIKeyMYYMDCAIIZAISF-JKSUJKDBSA-N
MW357.41 g/mol
LogP1.25
Rot. Bonds4

About N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide

N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide (PubChem CID 97013204) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide
PubChem CID97013204
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCC(=O)N1CCO[C@@H]2CCCC[C@@H]21)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H23N5O3/c24-17(23-9-10-26-16-4-2-1-3-15(16)23)7-8-19-18(25)12-5-6-13-14(11-12)21-22-20-13/h5-6,11,15-16H,1-4,7-10H2,(H,19,25)(H,20,21,22)/t15-,16+/m0/s1
InChIKeyMYYMDCAIIZAISF-JKSUJKDBSA-N
XLogP1.25
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide with MolForge

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Related Compounds

N-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]benzamide
CID 94823341
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]benzamide
CID 51094939
N-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819223
N-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819222
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
CID 35246882
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]-4-chlorobenzamide
CID 26178024
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
CID 110633948
N-[[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 131919670

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide (CID 97013204) is N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide is O=C(NCCC(=O)N1CCO[C@@H]2CCCC[C@@H]21)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is MYYMDCAIIZAISF-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-17(23-9-10-26-16-4-2-1-3-15(16)23)7-8-19-18(25)12-5-6-13-14(11-12)21-22-20-13/h5-6,11,15-16H,1-4,7-10H2,(H,19,25)(H,20,21,22)/t15-,16+/m0/s1.
What are the key properties of N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide?
N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 97013204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).