(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one

C22H18N2O4 — CID 95796673

IUPAC(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one
SMILESC[C@@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)O2
InChIInChI=1S/C22H18N2O4/c1-22-11-16(20-15-5-3-2-4-13(15)6-8-18(20)28-22)23-21(25)24(22)14-7-9-17-19(10-14)27-12-26-17/h2-10,16H,11-12H2,1H3,(H,23,25)/t16-,22-/m1/s1
InChIKeyPRXITLGYOUJITC-OPAMFIHVSA-N
MW374.40 g/mol
LogP4.34
Rot. Bonds1

About (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one

(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one (PubChem CID 95796673) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one.

Molecular Properties

Compound Name(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one
PubChem CID95796673
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one
SMILESC[C@@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)O2
InChIInChI=1S/C22H18N2O4/c1-22-11-16(20-15-5-3-2-4-13(15)6-8-18(20)28-22)23-21(25)24(22)14-7-9-17-19(10-14)27-12-26-17/h2-10,16H,11-12H2,1H3,(H,23,25)/t16-,22-/m1/s1
InChIKeyPRXITLGYOUJITC-OPAMFIHVSA-N
XLogP4.34
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one with MolForge

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Related Compounds

(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 95182861
10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 5239348
4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
(1R,9R)-10-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 92657455
(1S,9R)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 99110943
(1S,9S)-10-(3-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6952219
(1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98148738
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 98207701
(1S,9R)-10-(4-ethylphenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6589419
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373
methyl (1S,9R)-10-(4-methoxycarbonylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 51017554

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one?
The IUPAC name of (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one (CID 95796673) is (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one.
What is the SMILES notation for (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one?
The canonical SMILES for (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one is C[C@@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCO3)c1c(ccc3ccccc13)O2.
What is the InChIKey of (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one?
The InChIKey is PRXITLGYOUJITC-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-22-11-16(20-15-5-3-2-4-13(15)6-8-18(20)28-22)23-21(25)24(22)14-7-9-17-19(10-14)27-12-26-17/h2-10,16H,11-12H2,1H3,(H,23,25)/t16-,22-/m1/s1.
What are the key properties of (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one?
(1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one has a molecular weight of 374.40 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-14-(1,3-benzodioxol-5-yl)-13-methyl-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaen-15-one is sourced from PubChem (CID 95796673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).