(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one

C18H19NO3 — CID 70957348

IUPAC(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one
SMILESCc1ccc2c3c1O[C@H]1C(=O)CC[C@]45OCN(CC[C@]314)[C@@H]5C2
InChIInChI=1S/C18H19NO3/c1-10-2-3-11-8-13-18-5-4-12(20)16-17(18,14(11)15(10)22-16)6-7-19(13)9-21-18/h2-3,13,16H,4-9H2,1H3/t13-,16+,17+,18-/m1/s1
InChIKeyVPVSDMIONPEQOZ-XFKAJCMBSA-N
MW297.35 g/mol
LogP1.71
Rot. Bonds

About (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one

(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one (PubChem CID 70957348) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one.

Molecular Properties

Compound Name(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one
PubChem CID70957348
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one
SMILESCc1ccc2c3c1O[C@H]1C(=O)CC[C@]45OCN(CC[C@]314)[C@@H]5C2
InChIInChI=1S/C18H19NO3/c1-10-2-3-11-8-13-18-5-4-12(20)16-17(18,14(11)15(10)22-16)6-7-19(13)9-21-18/h2-3,13,16H,4-9H2,1H3/t13-,16+,17+,18-/m1/s1
InChIKeyVPVSDMIONPEQOZ-XFKAJCMBSA-N
XLogP1.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-hydroxy-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;(1S,5R,13S,19R)-8-methyl-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one;4-oxo-16-prop-2-enyl-6,18-dioxa-16-azoniahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-8-olate;bromide;hydrate
CID 157405610
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
(4aS)-3-(cyclopropylmethyl)-4a-methoxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 159037230
3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
CID 161099222
N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
CID 161099223
(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111564
(4R,4aS,7aR,12bS)-9-fluoro-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46852831
(4R,4aS,7aR,12bS)-3-acetyl-4a-hydroxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;methane
CID 158409689
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(4R,4aS,7aR,12bS)-3,9-dimethyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate;acetyl acetate
CID 159446008
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(4R,4aS,12bS)-9-bromo-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57136566

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one?
The IUPAC name of (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one (CID 70957348) is (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one.
What is the SMILES notation for (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one?
The canonical SMILES for (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one is Cc1ccc2c3c1O[C@H]1C(=O)CC[C@]45OCN(CC[C@]314)[C@@H]5C2.
What is the InChIKey of (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one?
The InChIKey is VPVSDMIONPEQOZ-XFKAJCMBSA-N. The full InChI is InChI=1S/C18H19NO3/c1-10-2-3-11-8-13-18-5-4-12(20)16-17(18,14(11)15(10)22-16)6-7-19(13)9-21-18/h2-3,13,16H,4-9H2,1H3/t13-,16+,17+,18-/m1/s1.
What are the key properties of (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one?
(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one has a molecular weight of 297.35 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one is sourced from PubChem (CID 70957348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).