N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide

C32H22BrN3O5 — CID 124579667

IUPACN-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C32H22BrN3O5/c33-19-15-13-18(14-16-19)17-34(30(37)24-11-5-6-12-25(24)36(40)41)35-31(38)28-26-20-7-1-2-8-21(20)27(29(28)32(35)39)23-10-4-3-9-22(23)26/h1-16,26-29H,17H2/t26?,27?,28-,29+
InChIKeyYKQVMMHYRZHZKD-FZDFQQAASA-N
MW608.45 g/mol
LogP5.81
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide

N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide (PubChem CID 124579667) has the molecular formula C32H22BrN3O5 and a molecular weight of 608.45 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide
PubChem CID124579667
Molecular FormulaC32H22BrN3O5
Molecular Weight608.45 g/mol
Exact Mass607.07
IUPAC NameN-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C32H22BrN3O5/c33-19-15-13-18(14-16-19)17-34(30(37)24-11-5-6-12-25(24)36(40)41)35-31(38)28-26-20-7-1-2-8-21(20)27(29(28)32(35)39)23-10-4-3-9-22(23)26/h1-16,26-29H,17H2/t26?,27?,28-,29+
InChIKeyYKQVMMHYRZHZKD-FZDFQQAASA-N
XLogP5.81
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 124579574
N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17261237
N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98166783
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]-2-nitrobenzamide
CID 2978207
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate
CID 86637965
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-2-nitrobenzamide
CID 55587717
(15S,19R)-17-(4-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1106975
(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 830957
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
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CID 46413108

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide (CID 124579667) is N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide is O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccc(Br)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide?
The InChIKey is YKQVMMHYRZHZKD-FZDFQQAASA-N. The full InChI is InChI=1S/C32H22BrN3O5/c33-19-15-13-18(14-16-19)17-34(30(37)24-11-5-6-12-25(24)36(40)41)35-31(38)28-26-20-7-1-2-8-21(20)27(29(28)32(35)39)23-10-4-3-9-22(23)26/h1-16,26-29H,17H2/t26?,27?,28-,29+.
What are the key properties of N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide?
N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide has a molecular weight of 608.45 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide is sourced from PubChem (CID 124579667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).