(3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide

C22H20ClN3O3 — CID 134786454

IUPAC(3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide
SMILESC=CCN1C[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3ccc(Cl)cc3)c3cccc(c32)C1=O
InChIInChI=1S/C22H20ClN3O3/c1-2-10-25-12-14-11-18(20(24)27)26(21(28)13-6-8-15(23)9-7-13)17-5-3-4-16(19(14)17)22(25)29/h2-9,14,18H,1,10-12H2,(H2,24,27)/t14-,18-/m0/s1
InChIKeyQOUWLSAURMHTFH-KSSFIOAISA-N
MW409.87 g/mol
LogP2.97
Rot. Bonds4

About (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide

(3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide (PubChem CID 134786454) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide
PubChem CID134786454
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name(3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide
SMILESC=CCN1C[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3ccc(Cl)cc3)c3cccc(c32)C1=O
InChIInChI=1S/C22H20ClN3O3/c1-2-10-25-12-14-11-18(20(24)27)26(21(28)13-6-8-15(23)9-7-13)17-5-3-4-16(19(14)17)22(25)29/h2-9,14,18H,1,10-12H2,(H2,24,27)/t14-,18-/m0/s1
InChIKeyQOUWLSAURMHTFH-KSSFIOAISA-N
XLogP2.97
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide with MolForge

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Related Compounds

PJ-34
CID 4858
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145963786
3-chloro-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964991
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-3-methylbenzamide
CID 145971330
3-chloro-N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145974504
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-3-chlorobenzamide
CID 145978556
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 9820048
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-methyl-3,4-dihydro-1H-quinolin-2-one
CID 9951233
2-Dimethylamino-N-(5-ethyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-acetamide
CID 10041884
N-(3-{1-[4-(4-chlorophenyl)-4-oxobutyl]-4-piperidinyl}phenyl)-2-methylpropanamide
CID 10137322
(+/-)-N-(1-(4-chlorobenzoyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
CID 10251489

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide?
The IUPAC name of (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide (CID 134786454) is (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide?
The canonical SMILES for (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide is C=CCN1C[C@@H]2C[C@@H](C(N)=O)N(C(=O)c3ccc(Cl)cc3)c3cccc(c32)C1=O.
What is the InChIKey of (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide?
The InChIKey is QOUWLSAURMHTFH-KSSFIOAISA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-2-10-25-12-14-11-18(20(24)27)26(21(28)13-6-8-15(23)9-7-13)17-5-3-4-16(19(14)17)22(25)29/h2-9,14,18H,1,10-12H2,(H2,24,27)/t14-,18-/m0/s1.
What are the key properties of (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide?
(3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide has a molecular weight of 409.87 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(4-chlorobenzoyl)-8-oxo-7-prop-2-enyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene-3-carboxamide is sourced from PubChem (CID 134786454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).