(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride

C18H22ClN5O2 — CID 162312918

IUPAC(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride
SMILESCc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.Cl
InChIInChI=1S/C18H21N5O2.ClH/c1-10-6-22(18(3)8-19-9-18)13-5-14-15(4-12(10)13)25-7-16-20-21-17(24)11(2)23(14)16;/h4-6,11,19H,7-9H2,1-3H3,(H,21,24);1H/t11-;/m1./s1
InChIKeyWEFDJGXUKITXHY-RFVHGSKJSA-N
MW375.86 g/mol
LogP1.72
Rot. Bonds1

About (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride

(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride (PubChem CID 162312918) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride
PubChem CID162312918
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride
SMILESCc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.Cl
InChIInChI=1S/C18H21N5O2.ClH/c1-10-6-22(18(3)8-19-9-18)13-5-14-15(4-12(10)13)25-7-16-20-21-17(24)11(2)23(14)16;/h4-6,11,19H,7-9H2,1-3H3,(H,21,24);1H/t11-;/m1./s1
InChIKeyWEFDJGXUKITXHY-RFVHGSKJSA-N
XLogP1.72
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride with MolForge

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Related Compounds

N-[(E)-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide
CID 49835092
15-(Azetidin-3-yl)-3-methyl-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;2,2,2-trifluoroacetic acid
CID 90284657
(3R)-3-fluoro-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
CID 144642447
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylideneamino]-3-(3-methylindol-1-yl)propanamide
CID 66954727
(R)-1-methyl-10-(3-methyl-azetidin-3-yl)-3,5-dihydro-10H-6-oxa-3,4,10,11b-tetraaza-cyclopenta[b]phenanthren-2-one hydrochloride
CID 86727525
(3R)-3-methyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
CID 86727526
3-methyl-3-((R)-1-methyl-2-oxo-1,2,3,5-tetrahydro-6-oxa-3,4,10,11b-tetraaza-cyclopenta[b]phenanthren-10-yl)-azetidine-1-carboxylic acid tert-butyl ester
CID 86727527
(R)-10-(1-acetyl-3-methyl-azetidin-3-yl)-1-methyl-3,5-dihydro-10H-6-oxa-3,4,10,11b-tetraaza-cyclopenta[b]phenanthren-2-one
CID 86727533
3-((R)-8-iodo-1-methyl-2-oxo-1,2,3,5-tetrahydro-6-oxa-3,4,10,11b-tetraaza-cyclopenta[b]phenanthren-10-yl)-3-methyl-azetidine-1-carboxylic acid tert-butyl ester
CID 86727534
3-methyl-3-((R)-1-methyl-2-oxo-8-vinyl-1,2,3,5-tetrahydro-6-oxa-3,4,10,11 b-tetraaza-cyclopenta[b]phenanthren-10-yl)-azetidine-1-carboxylic acid tert-butyl ester
CID 86727535
3-((R)-8-ethyl-1-methyl-2-oxo-1,2,3,5-tetrahydro-6-oxa-3,4,10,11b-tetraaza-cyclopenta[b]phenanthren-10-yl)-3-methyl-azetidine-1-carboxylic acid tert-butyl ester
CID 86727536
(R)-8-ethyl-1-methyl-10-(3-methyl-azetidin-3-yl)-3,5-dihydro-10H-6-oxa-3,4,10,11b-tetraaza-cyclopenta[b]phenanthren-2-one hydrochloride
CID 86727537

Frequently Asked Questions

What is the IUPAC name of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
The IUPAC name of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride (CID 162312918) is (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride.
What is the SMILES notation for (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
The canonical SMILES for (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride is Cc1cn(C2(C)CNC2)c2cc3c(cc12)OCC1=NNC(=O)[C@@H](C)N13.Cl.
What is the InChIKey of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
The InChIKey is WEFDJGXUKITXHY-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H21N5O2.ClH/c1-10-6-22(18(3)8-19-9-18)13-5-14-15(4-12(10)13)25-7-16-20-21-17(24)11(2)23(14)16;/h4-6,11,19H,7-9H2,1-3H3,(H,21,24);1H/t11-;/m1./s1.
What are the key properties of (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride?
(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one;hydrochloride is sourced from PubChem (CID 162312918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).