(2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one

C18H18ClN3O2 — CID 58585578

IUPAC(2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
SMILESCOc1ccc([C@@H]2NC(=O)c3ccc(Cl)c4c3N2CC[C@@H]4N)cc1
InChIInChI=1S/C18H18ClN3O2/c1-24-11-4-2-10(3-5-11)17-21-18(23)12-6-7-13(19)15-14(20)8-9-22(17)16(12)15/h2-7,14,17H,8-9,20H2,1H3,(H,21,23)/t14-,17+/m0/s1
InChIKeyWUEIEWFEDZNVGU-WMLDXEAASA-N
MW343.81 g/mol
LogP3.00
Rot. Bonds2

About (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one

(2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one (PubChem CID 58585578) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one.

Molecular Properties

Compound Name(2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
PubChem CID58585578
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
SMILESCOc1ccc([C@@H]2NC(=O)c3ccc(Cl)c4c3N2CC[C@@H]4N)cc1
InChIInChI=1S/C18H18ClN3O2/c1-24-11-4-2-10(3-5-11)17-21-18(23)12-6-7-13(19)15-14(20)8-9-22(17)16(12)15/h2-7,14,17H,8-9,20H2,1H3,(H,21,23)/t14-,17+/m0/s1
InChIKeyWUEIEWFEDZNVGU-WMLDXEAASA-N
XLogP3.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one with MolForge

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Related Compounds

(2S,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
CID 58585649
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide
CID 58585651
5-chloro-2-(4-methoxyphenyl)-3-methyl-1,2-dihydropyrimidin-6-one
CID 23315754
2-(4-hydroxy-3-methoxyphenyl)-10-nitroso-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
CID 91088083
(E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide
CID 142894401
5-(4-methoxyphenyl)-2,3,5,6-tetrahydroimidazo[1,2-c]quinazoline
CID 102307731
3-amino-4-(4-methoxyphenyl)azetidin-2-one
CID 82402822
1-(3-chlorophenyl)-2-(4-methoxyphenyl)imidazolidine
CID 100951358
2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 1482114
(7S)-7-(4-chlorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086223
8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738406

Frequently Asked Questions

What is the IUPAC name of (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
The IUPAC name of (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one (CID 58585578) is (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one.
What is the SMILES notation for (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
The canonical SMILES for (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one is COc1ccc([C@@H]2NC(=O)c3ccc(Cl)c4c3N2CC[C@@H]4N)cc1.
What is the InChIKey of (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
The InChIKey is WUEIEWFEDZNVGU-WMLDXEAASA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-24-11-4-2-10(3-5-11)17-21-18(23)12-6-7-13(19)15-14(20)8-9-22(17)16(12)15/h2-7,14,17H,8-9,20H2,1H3,(H,21,23)/t14-,17+/m0/s1.
What are the key properties of (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
(2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one has a molecular weight of 343.81 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10S)-10-amino-8-chloro-2-(4-methoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one is sourced from PubChem (CID 58585578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).