(1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

C26H25FN2O3 — CID 46877643

IUPAC(1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
SMILESOc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C26H25FN2O3/c27-15-4-5-18-16(10-15)17-11-26(31)20-9-14-3-6-19(30)23-21(14)25(26,24(32-23)22(17)28-18)7-8-29(20)12-13-1-2-13/h3-6,10,13,20,24,28,30-31H,1-2,7-9,11-12H2/t20-,24+,25+,26-/m1/s1
InChIKeyWGXUQUPBNGMMPM-IFKAHUTRSA-N
MW432.50 g/mol
LogP3.71
Rot. Bonds2

About (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol (PubChem CID 46877643) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol.

Molecular Properties

Compound Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
PubChem CID46877643
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name(1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
SMILESOc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C26H25FN2O3/c27-15-4-5-18-16(10-15)17-11-26(31)20-9-14-3-6-19(30)23-21(14)25(26,24(32-23)22(17)28-18)7-8-29(20)12-13-1-2-13/h3-6,10,13,20,24,28,30-31H,1-2,7-9,11-12H2/t20-,24+,25+,26-/m1/s1
InChIKeyWGXUQUPBNGMMPM-IFKAHUTRSA-N
XLogP3.71
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The IUPAC name of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol (CID 46877643) is (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol.
What is the SMILES notation for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The canonical SMILES for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol is Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
The InChIKey is WGXUQUPBNGMMPM-IFKAHUTRSA-N. The full InChI is InChI=1S/C26H25FN2O3/c27-15-4-5-18-16(10-15)17-11-26(31)20-9-14-3-6-19(30)23-21(14)25(26,24(32-23)22(17)28-18)7-8-29(20)12-13-1-2-13/h3-6,10,13,20,24,28,30-31H,1-2,7-9,11-12H2/t20-,24+,25+,26-/m1/s1.
What are the key properties of (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol?
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol has a molecular weight of 432.50 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-22-(cyclopropylmethyl)-7-fluoro-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol is sourced from PubChem (CID 46877643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).