14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid

C18H19ClN2O4 — CID 171830382

IUPAC14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)CCCc1cn(C[C@H]3COCCO3)nc1-2
InChIInChI=1S/C18H19ClN2O4/c19-15-7-13(18(22)23)6-11-2-1-3-12-8-21(20-17(12)16(11)15)9-14-10-24-4-5-25-14/h6-8,14H,1-5,9-10H2,(H,22,23)/t14-/m0/s1
InChIKeyJWDIENCGKUQMMM-AWEZNQCLSA-N
MW362.81 g/mol
LogP2.81
Rot. Bonds3

About 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid

14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid (PubChem CID 171830382) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid
PubChem CID171830382
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)CCCc1cn(C[C@H]3COCCO3)nc1-2
InChIInChI=1S/C18H19ClN2O4/c19-15-7-13(18(22)23)6-11-2-1-3-12-8-21(20-17(12)16(11)15)9-14-10-24-4-5-25-14/h6-8,14H,1-5,9-10H2,(H,22,23)/t14-/m0/s1
InChIKeyJWDIENCGKUQMMM-AWEZNQCLSA-N
XLogP2.81
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid with MolForge

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Related Compounds

4-[[(2S)-1,4-dioxan-2-yl]methyl]-14-methyl-N-(1,3-oxazol-2-ylmethyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxamide
CID 171830345
2-[[(2S)-1,4-dioxan-2-yl]methyl]-7-(hydroxymethyl)-4,5-dihydrobenzo[g]indazole-9-carbonitrile
CID 176905772
9-cyano-2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrobenzo[g]indazole-7-carboxamide
CID 171830272
N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-[[(2S)-oxolan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517499
2-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-N-(oxolan-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156790624
8-cyclopropyl-2-(1,4-dioxan-2-ylmethyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517989
8-cyclopropyl-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156790657
8-(1,1-difluoroethyl)-N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517584
8-(difluoromethyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[[(2S)-1,4-dioxan-2-yl]methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517186
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[(5-methylpyrazin-2-yl)methyl]-9-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-f]quinoline-7-carboxamide
CID 171830232
2-[[(2S)-1,4-dioxan-2-yl]methyl]-N-[2-(4-methyltriazol-1-yl)ethyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 156517577
4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 176905630

Frequently Asked Questions

What is the IUPAC name of 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid?
The IUPAC name of 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid (CID 171830382) is 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid.
What is the SMILES notation for 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid?
The canonical SMILES for 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)CCCc1cn(C[C@H]3COCCO3)nc1-2.
What is the InChIKey of 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid?
The InChIKey is JWDIENCGKUQMMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c19-15-7-13(18(22)23)6-11-2-1-3-12-8-21(20-17(12)16(11)15)9-14-10-24-4-5-25-14/h6-8,14H,1-5,9-10H2,(H,22,23)/t14-/m0/s1.
What are the key properties of 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid?
14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid has a molecular weight of 362.81 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid is sourced from PubChem (CID 171830382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).