(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene

C17H14N2O2 — CID 163043227

IUPAC(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene
SMILESC1=N[C@@H]2NCCc3cc4c(c(c32)-c2ccccc21)OCO4
InChIInChI=1S/C17H14N2O2/c1-2-4-12-11(3-1)8-19-17-14-10(5-6-18-17)7-13-16(15(12)14)21-9-20-13/h1-4,7-8,17-18H,5-6,9H2/t17-/m0/s1
InChIKeyFVJYZKQVERELJV-KRWDZBQOSA-N
MW278.31 g/mol
LogP2.66
Rot. Bonds

About (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene

(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene (PubChem CID 163043227) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene.

Molecular Properties

Compound Name(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene
PubChem CID163043227
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene
SMILESC1=N[C@@H]2NCCc3cc4c(c(c32)-c2ccccc21)OCO4
InChIInChI=1S/C17H14N2O2/c1-2-4-12-11(3-1)8-19-17-14-10(5-6-18-17)7-13-16(15(12)14)21-9-20-13/h1-4,7-8,17-18H,5-6,9H2/t17-/m0/s1
InChIKeyFVJYZKQVERELJV-KRWDZBQOSA-N
XLogP2.66
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene with MolForge

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Related Compounds

(12R)-17-hydroxy-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-one
CID 163105939
(12S,13R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol;hydrochloride
CID 155923225
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
(9R,12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-9-ol
CID 162979276
methyl (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
CID 163014465
(12S)-spiro[3,5-dioxa-11-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7-triene-14,4'-cyclohexane]-1'-ol
CID 162876092
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
(5R)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567264
(5S)-5-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 92567265
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-16,17-diol
CID 162817836
11-methyl-3,5,19,21-tetraoxa-11-azahexacyclo[11.10.1.02,6.08,24.015,23.018,22]tetracosa-1(24),2(6),7,15(23),16,18(22)-hexaen-12-one
CID 23583026
(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 6947022

Frequently Asked Questions

What is the IUPAC name of (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene?
The IUPAC name of (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene (CID 163043227) is (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene.
What is the SMILES notation for (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene?
The canonical SMILES for (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene is C1=N[C@@H]2NCCc3cc4c(c(c32)-c2ccccc21)OCO4.
What is the InChIKey of (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene?
The InChIKey is FVJYZKQVERELJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-2-4-12-11(3-1)8-19-17-14-10(5-6-18-17)7-13-16(15(12)14)21-9-20-13/h1-4,7-8,17-18H,5-6,9H2/t17-/m0/s1.
What are the key properties of (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene?
(12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene has a molecular weight of 278.31 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3,5-dioxa-11,13-diazapentacyclo[10.8.1.02,6.08,21.015,20]henicosa-1(21),2(6),7,13,15,17,19-heptaene is sourced from PubChem (CID 163043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).