16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C20H23ClN4O3 — CID 154566195

IUPAC16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESO=C1CN(Cc2ccccn2)CCCNC(=O)c2cc(Cl)ccc2OCCN1
InChIInChI=1S/C20H23ClN4O3/c21-15-5-6-18-17(12-15)20(27)24-8-3-10-25(13-16-4-1-2-7-22-16)14-19(26)23-9-11-28-18/h1-2,4-7,12H,3,8-11,13-14H2,(H,23,26)(H,24,27)
InChIKeyFUAJYVUHIWGCTO-UHFFFAOYSA-N
MW402.88 g/mol
LogP1.87
Rot. Bonds2

About 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 154566195) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Name16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID154566195
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESO=C1CN(Cc2ccccn2)CCCNC(=O)c2cc(Cl)ccc2OCCN1
InChIInChI=1S/C20H23ClN4O3/c21-15-5-6-18-17(12-15)20(27)24-8-3-10-25(13-16-4-1-2-7-22-16)14-19(26)23-9-11-28-18/h1-2,4-7,12H,3,8-11,13-14H2,(H,23,26)(H,24,27)
InChIKeyFUAJYVUHIWGCTO-UHFFFAOYSA-N
XLogP1.87
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Related Compounds

16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid
CID 155940087
15-(3-hydroxypropyl)-11-(pyridin-2-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 110073024
8-[2-(3-acetylindol-1-yl)butanoyl]-16-chloro-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 146042129
16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154570543
(4R)-17-chloro-4-(2-methylpropyl)-8-(pyridine-2-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067692
6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073599
(4R)-4-benzyl-17-chloro-8-(2-pyrrolidin-1-ylacetyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 110064344
formic acid;17-methoxy-8-[2-(6-methyl-2-pyridinyl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 163335189
4-[[6-(ethylamino)-2-pyridinyl]methyl]-1,4-diazepan-2-one
CID 79233656
15-chloro-6-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-12-one
CID 110064580
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
3-[9-oxo-11-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]propanoic acid
CID 110068577

Frequently Asked Questions

What is the IUPAC name of 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 154566195) is 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is O=C1CN(Cc2ccccn2)CCCNC(=O)c2cc(Cl)ccc2OCCN1.
What is the InChIKey of 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is FUAJYVUHIWGCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-15-5-6-18-17(12-15)20(27)24-8-3-10-25(13-16-4-1-2-7-22-16)14-19(26)23-9-11-28-18/h1-2,4-7,12H,3,8-11,13-14H2,(H,23,26)(H,24,27).
What are the key properties of 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 402.88 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 154566195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).