(3R)-15-(3-ethylazetidin-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;hydrochloride

C18H22ClN5O2 — CID 162326950

IUPAC(3R)-15-(3-ethylazetidin-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;hydrochloride
SMILESCCC1(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2C)CO4)CNC1.Cl
InChIInChI=1S/C18H21N5O2.ClH/c1-3-18(9-19-10-18)22-5-4-12-6-15-14(7-13(12)22)23-11(2)17(24)21-20-16(23)8-25-15;/h4-7,11,19H,3,8-10H2,1-2H3,(H,21,24);1H/t11-;/m1./s1
InChIKeyNOFDNIKJXQTTCQ-RFVHGSKJSA-N
MW375.86 g/mol
LogP1.80
Rot. Bonds2

About (3R)-15-(3-ethylazetidin-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;hydrochloride

(3R)-15-(3-ethylazetidin-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;hydrochloride (PubChem CID 162326950) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (3R)-15-(3-ethylazetidin-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;hydrochloride.

Molecular Properties

Compound Name(3R)-15-(3-ethylazetidin-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;hydrochloride
PubChem CID162326950
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name(3R)-15-(3-ethylazetidin-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;hydrochloride
SMILESCCC1(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2C)CO4)CNC1.Cl
InChIInChI=1S/C18H21N5O2.ClH/c1-3-18(9-19-10-18)22-5-4-12-6-15-14(7-13(12)22)23-11(2)17(24)21-20-16(23)8-25-15;/h4-7,11,19H,3,8-10H2,1-2H3,(H,21,24);1H/t11-;/m1./s1
InChIKeyNOFDNIKJXQTTCQ-RFVHGSKJSA-N
XLogP1.80
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-15-(3-ethylazetidin-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-15-(3-ethylazetidin-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;hydrochloride?
The IUPAC name of (3R)-15-(3-ethylazetidin-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;hydrochloride (CID 162326950) is (3R)-15-(3-ethylazetidin-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;hydrochloride.
What is the SMILES notation for (3R)-15-(3-ethylazetidin-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;hydrochloride?
The canonical SMILES for (3R)-15-(3-ethylazetidin-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;hydrochloride is CCC1(n2ccc3cc4c(cc32)N2C(=NNC(=O)[C@H]2C)CO4)CNC1.Cl.
What is the InChIKey of (3R)-15-(3-ethylazetidin-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;hydrochloride?
The InChIKey is NOFDNIKJXQTTCQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H21N5O2.ClH/c1-3-18(9-19-10-18)22-5-4-12-6-15-14(7-13(12)22)23-11(2)17(24)21-20-16(23)8-25-15;/h4-7,11,19H,3,8-10H2,1-2H3,(H,21,24);1H/t11-;/m1./s1.
What are the key properties of (3R)-15-(3-ethylazetidin-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;hydrochloride?
(3R)-15-(3-ethylazetidin-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;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-15-(3-ethylazetidin-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;hydrochloride is sourced from PubChem (CID 162326950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).