N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide

C21H24N2O5 — CID 8895054

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-13(2)19(15-8-9-17-18(12-15)28-11-5-10-27-17)22-21(24)16-7-4-6-14(3)20(16)23(25)26/h4,6-9,12-13,19H,5,10-11H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyUAQQUPFNGZQTNZ-IBGZPJMESA-N
MW384.43 g/mol
LogP4.19
Rot. Bonds5

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide (PubChem CID 8895054) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
PubChem CID8895054
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5/c1-13(2)19(15-8-9-17-18(12-15)28-11-5-10-27-17)22-21(24)16-7-4-6-14(3)20(16)23(25)26/h4,6-9,12-13,19H,5,10-11H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyUAQQUPFNGZQTNZ-IBGZPJMESA-N
XLogP4.19
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 55387773
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 9257723
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 98383336
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 8895348
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide (CID 8895054) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide?
The InChIKey is UAQQUPFNGZQTNZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(2)19(15-8-9-17-18(12-15)28-11-5-10-27-17)22-21(24)16-7-4-6-14(3)20(16)23(25)26/h4,6-9,12-13,19H,5,10-11H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide has a molecular weight of 384.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 8895054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).