N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

C19H18Cl2N4O4 — CID 98082944

IUPACN-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
SMILESO=C(CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18Cl2N4O4/c20-14-5-13(25(28)29)6-15(21)19(14)22-17(26)10-23-7-11-4-12(9-23)16-2-1-3-18(27)24(16)8-11/h1-3,5-6,11-12H,4,7-10H2,(H,22,26)/t11-,12-/m1/s1
InChIKeyUWQWAPGUQNXHOL-VXGBXAGGSA-N
MW437.28 g/mol
LogP3.12
Rot. Bonds4

About N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide (PubChem CID 98082944) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
PubChem CID98082944
Molecular FormulaC19H18Cl2N4O4
Molecular Weight437.28 g/mol
Exact Mass436.07
IUPAC NameN-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
SMILESO=C(CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18Cl2N4O4/c20-14-5-13(25(28)29)6-15(21)19(14)22-17(26)10-23-7-11-4-12(9-23)16-2-1-3-18(27)24(16)8-11/h1-3,5-6,11-12H,4,7-10H2,(H,22,26)/t11-,12-/m1/s1
InChIKeyUWQWAPGUQNXHOL-VXGBXAGGSA-N
XLogP3.12
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
N-(5-bromo-2-pyridinyl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98083498
N-(5-bromo-2-pyridinyl)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 51688826
N-(5-ethyl-1,3-thiazol-2-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98229661
N-(5-ethyl-1,3-thiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
CID 20975233
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3722278
ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 131664656
11-[2-(4-nitroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 118985799
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
prop-2-ynyl 2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate
CID 162854555

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
The IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide (CID 98082944) is N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide.
What is the SMILES notation for N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
The canonical SMILES for N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide is O=C(CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
The InChIKey is UWQWAPGUQNXHOL-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H18Cl2N4O4/c20-14-5-13(25(28)29)6-15(21)19(14)22-17(26)10-23-7-11-4-12(9-23)16-2-1-3-18(27)24(16)8-11/h1-3,5-6,11-12H,4,7-10H2,(H,22,26)/t11-,12-/m1/s1.
What are the key properties of N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide?
N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide has a molecular weight of 437.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide is sourced from PubChem (CID 98082944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).