(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H19ClN4O2 — CID 99982452

IUPAC(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1
InChIInChI=1S/C20H19ClN4O2/c21-15-4-5-18-22-16(7-20(27)25(18)11-15)12-23-8-13-6-14(10-23)17-2-1-3-19(26)24(17)9-13/h1-5,7,11,13-14H,6,8-10,12H2/t13-,14+/m0/s1
InChIKeyNCIJXIRMWSDSKD-UONOGXRCSA-N
MW382.85 g/mol
LogP2.13
Rot. Bonds2

About (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99982452) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99982452
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1
InChIInChI=1S/C20H19ClN4O2/c21-15-4-5-18-22-16(7-20(27)25(18)11-15)12-23-8-13-6-14(10-23)17-2-1-3-19(26)24(17)9-13/h1-5,7,11,13-14H,6,8-10,12H2/t13-,14+/m0/s1
InChIKeyNCIJXIRMWSDSKD-UONOGXRCSA-N
XLogP2.13
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 23945662
7-Methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60330904
(1R,5S)-3-((8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754632
(1R,5S)-3-((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754734
(1R,5S)-3-((7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride
CID 71754957
(1S,5R)-3-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 71754958
(1R,5S)-3-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71755121
4-Oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 74158202
(1R,9S)-11-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982318
(1R,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982355
(1R,9S)-11-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982559
(1S,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125290109

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99982452) is (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1.
What is the InChIKey of (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NCIJXIRMWSDSKD-UONOGXRCSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-15-4-5-18-22-16(7-20(27)25(18)11-15)12-23-8-13-6-14(10-23)17-2-1-3-19(26)24(17)9-13/h1-5,7,11,13-14H,6,8-10,12H2/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 382.85 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99982452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).