N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C20H29N3O7 — CID 11546321

IUPACN-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCCCN1C[C@@H](CNC(=O)c2cc([N+](=O)[O-])cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C20H29N3O7/c1-28-6-3-2-5-22-12-14(17(24)13-22)11-21-20(25)16-9-15(23(26)27)10-18-19(16)30-8-4-7-29-18/h9-10,14,17,24H,2-8,11-13H2,1H3,(H,21,25)/t14-,17-/m1/s1
InChIKeyUBBQRTUKWYOKEC-RHSMWYFYSA-N
MW423.47 g/mol
LogP1.21
Rot. Bonds9

About N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 11546321) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID11546321
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC NameN-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCCCN1C[C@@H](CNC(=O)c2cc([N+](=O)[O-])cc3c2OCCCO3)[C@H](O)C1
InChIInChI=1S/C20H29N3O7/c1-28-6-3-2-5-22-12-14(17(24)13-22)11-21-20(25)16-9-15(23(26)27)10-18-19(16)30-8-4-7-29-18/h9-10,14,17,24H,2-8,11-13H2,1H3,(H,21,25)/t14-,17-/m1/s1
InChIKeyUBBQRTUKWYOKEC-RHSMWYFYSA-N
XLogP1.21
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 91418113
8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11191663
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949978
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
8-amino-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128584
6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 147730035
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate
CID 70949939
ethyl 2-[3-[(3S,4S)-3-hydroxy-4-[[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl)amino]methyl]piperidin-1-yl]propylamino]acetate
CID 58951375
8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949452
8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949981
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 11546321) is N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is COCCCCN1C[C@@H](CNC(=O)c2cc([N+](=O)[O-])cc3c2OCCCO3)[C@H](O)C1.
What is the InChIKey of N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is UBBQRTUKWYOKEC-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-28-6-3-2-5-22-12-14(17(24)13-22)11-21-20(25)16-9-15(23(26)27)10-18-19(16)30-8-4-7-29-18/h9-10,14,17,24H,2-8,11-13H2,1H3,(H,21,25)/t14-,17-/m1/s1.
What are the key properties of N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-4-hydroxy-1-(4-methoxybutyl)pyrrolidin-3-yl]methyl]-8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 11546321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).