(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one

C23H23FN2O3 — CID 72714307

IUPAC(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
SMILESCC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1F)Cc1c-3nc2ccccc2c1C(C)C
InChIInChI=1S/C23H23FN2O3/c1-4-23(28)16-9-18-20-14(10-26(18)21(27)15(16)11-29-22(23)24)19(12(2)3)13-7-5-6-8-17(13)25-20/h5-9,12,22,28H,4,10-11H2,1-3H3/t22-,23+/m1/s1
InChIKeyOYTUWGGVWJLJKO-PKTZIBPZSA-N
MW394.45 g/mol
LogP3.97
Rot. Bonds2

About (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one

(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one (PubChem CID 72714307) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one.

Molecular Properties

Compound Name(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
PubChem CID72714307
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
SMILESCC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1F)Cc1c-3nc2ccccc2c1C(C)C
InChIInChI=1S/C23H23FN2O3/c1-4-23(28)16-9-18-20-14(10-26(18)21(27)15(16)11-29-22(23)24)19(12(2)3)13-7-5-6-8-17(13)25-20/h5-9,12,22,28H,4,10-11H2,1-3H3/t22-,23+/m1/s1
InChIKeyOYTUWGGVWJLJKO-PKTZIBPZSA-N
XLogP3.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-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

(18S,19S)-18-butan-2-yloxy-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 70693370
(18S,19S)-19-ethyl-19-hydroxy-18-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 70684840
(19S,20R)-20-ethyl-20-hydroxy-19-methyl-10-(1-methylpiperidin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 148922740
N-[(1S)-1-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]acetamide
CID 172508634
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571743
(19S)-10-benzyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13192383
(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15481511
(19S)-19-ethyl-19-hydroxy-10-propanoyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15406058
(19S)-19-ethyl-7,19-dihydroxy-10-[(1R)-1-hydroxyethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 172508486
(19S)-19-ethyl-18,19-dihydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-14-one
CID 71506267
(18S,19S)-18-(2-ethoxyethoxy)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 70695470
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916820

Frequently Asked Questions

What is the IUPAC name of (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The IUPAC name of (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one (CID 72714307) is (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one.
What is the SMILES notation for (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The canonical SMILES for (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one is CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1F)Cc1c-3nc2ccccc2c1C(C)C.
What is the InChIKey of (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
The InChIKey is OYTUWGGVWJLJKO-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-4-23(28)16-9-18-20-14(10-26(18)21(27)15(16)11-29-22(23)24)19(12(2)3)13-7-5-6-8-17(13)25-20/h5-9,12,22,28H,4,10-11H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one?
(18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one has a molecular weight of 394.45 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (18S,19S)-19-ethyl-18-fluoro-19-hydroxy-10-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one is sourced from PubChem (CID 72714307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).