(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one

C17H20N2O3 — CID 57141634

IUPAC(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one
SMILESO=C1[C@H]2CCCN[C@H]2C[C@H]2c3c(ccc4c3OCO4)CCN12
InChIInChI=1S/C17H20N2O3/c20-17-11-2-1-6-18-12(11)8-13-15-10(5-7-19(13)17)3-4-14-16(15)22-9-21-14/h3-4,11-13,18H,1-2,5-9H2/t11-,12-,13-/m0/s1
InChIKeyXIEYUXBAJPJZCB-AVGNSLFASA-N
MW300.36 g/mol
LogP1.61
Rot. Bonds

About (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one

(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one (PubChem CID 57141634) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one.

Molecular Properties

Compound Name(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one
PubChem CID57141634
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one
SMILESO=C1[C@H]2CCCN[C@H]2C[C@H]2c3c(ccc4c3OCO4)CCN12
InChIInChI=1S/C17H20N2O3/c20-17-11-2-1-6-18-12(11)8-13-15-10(5-7-19(13)17)3-4-14-16(15)22-9-21-14/h3-4,11-13,18H,1-2,5-9H2/t11-,12-,13-/m0/s1
InChIKeyXIEYUXBAJPJZCB-AVGNSLFASA-N
XLogP1.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one with MolForge

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Related Compounds

4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8,15(20)-tetraen-14-one
CID 19748138
(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 57155393
(8aS,12aS,13aS)-3-methyl-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360633
(8aS,12aS,13aS)-3-chloro-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-1-carboxamide
CID 70360945
(1S,15R,20S)-N-(2-phenylethyl)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-triene-19-carboxamide
CID 18636310
(9R)-9-[(2S)-pyrrolidin-2-yl]-6,7-dihydro-[1,3]dioxolo[4,5-h]isochromen-9-ol
CID 166875949
(8aS,12aS,13aR)-N-hexoxy-8-oxo-N-[(1R)-1-phenylethyl]-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-3-carboxamide
CID 88606375
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
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
17,19-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,20]tetracosa-2(10),4,6,8,15(23),16(20),21-heptaen-14-one
CID 102270496
6,7-dihydrocyclobuta[g][1,3]benzodioxol-7-ylmethanamine
CID 163412207
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934

Frequently Asked Questions

What is the IUPAC name of (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one?
The IUPAC name of (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one (CID 57141634) is (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one.
What is the SMILES notation for (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one?
The canonical SMILES for (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one is O=C1[C@H]2CCCN[C@H]2C[C@H]2c3c(ccc4c3OCO4)CCN12.
What is the InChIKey of (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one?
The InChIKey is XIEYUXBAJPJZCB-AVGNSLFASA-N. The full InChI is InChI=1S/C17H20N2O3/c20-17-11-2-1-6-18-12(11)8-13-15-10(5-7-19(13)17)3-4-14-16(15)22-9-21-14/h3-4,11-13,18H,1-2,5-9H2/t11-,12-,13-/m0/s1.
What are the key properties of (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one?
(1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one has a molecular weight of 300.36 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S,20S)-4,6-dioxa-13,19-diazapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-2(10),3(7),8-trien-14-one is sourced from PubChem (CID 57141634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).