(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C16H19NO3 — CID 57466901

IUPAC(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3)C1
InChIInChI=1S/C16H19NO3/c18-11-2-1-10-7-14-16(20)4-3-12(19)9-15(16,5-6-17-14)13(10)8-11/h1-2,8,14,17-18,20H,3-7,9H2/t14-,15-,16-/m1/s1
InChIKeyFFHRUKOJLOUFQG-BZUAXINKSA-N
MW273.33 g/mol
LogP1.03
Rot. Bonds

About (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 57466901) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID57466901
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESO=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3)C1
InChIInChI=1S/C16H19NO3/c18-11-2-1-10-7-14-16(20)4-3-12(19)9-15(16,5-6-17-14)13(10)8-11/h1-2,8,14,17-18,20H,3-7,9H2/t14-,15-,16-/m1/s1
InChIKeyFFHRUKOJLOUFQG-BZUAXINKSA-N
XLogP1.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-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

(1S,9R,10S)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;hydrate;hydrochloride
CID 174860778
(1R,9R,10S)-14-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 70232704
(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 5493349
(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 175001767
(1S,9S,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 6916444
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1S,9R,10S,14S)-18-methylidene-13-oxa-17-azapentacyclo[7.5.3.112,14.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 118470407
(1R,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 15971096
(1S,9R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 131964401
(1R,9R,10S)-N-[2-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]ethyl]-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 89344278
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
12-(cyclopropylmethyl)-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carboxamide
CID 118198030

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 57466901) is (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3)C1.
What is the InChIKey of (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is FFHRUKOJLOUFQG-BZUAXINKSA-N. The full InChI is InChI=1S/C16H19NO3/c18-11-2-1-10-7-14-16(20)4-3-12(19)9-15(16,5-6-17-14)13(10)8-11/h1-2,8,14,17-18,20H,3-7,9H2/t14-,15-,16-/m1/s1.
What are the key properties of (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 273.33 g/mol, XLogP of 1.03, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 57466901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).