(14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

C22H33FN2O5 — CID 58584357

IUPAC(14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
SMILESCCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CO)NC(=O)CCCC1=O
InChIInChI=1S/C22H33FN2O5/c1-2-8-25-9-3-4-10-30-18-12-16(11-17(23)14-18)13-19(20(27)15-26)24-21(28)6-5-7-22(25)29/h11-12,14,19-20,26-27H,2-10,13,15H2,1H3,(H,24,28)/t19-,20+/m0/s1
InChIKeyGZRYYBZCXHVPTG-VQTJNVASSA-N
MW424.51 g/mol
LogP1.79
Rot. Bonds4

About (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione

(14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (PubChem CID 58584357) has the molecular formula C22H33FN2O5 and a molecular weight of 424.51 g/mol. Its IUPAC name is (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.

Molecular Properties

Compound Name(14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
PubChem CID58584357
Molecular FormulaC22H33FN2O5
Molecular Weight424.51 g/mol
Exact Mass424.24
IUPAC Name(14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
SMILESCCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CO)NC(=O)CCCC1=O
InChIInChI=1S/C22H33FN2O5/c1-2-8-25-9-3-4-10-30-18-12-16(11-17(23)14-18)13-19(20(27)15-26)24-21(28)6-5-7-22(25)29/h11-12,14,19-20,26-27H,2-10,13,15H2,1H3,(H,24,28)/t19-,20+/m0/s1
InChIKeyGZRYYBZCXHVPTG-VQTJNVASSA-N
XLogP1.79
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione 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

(14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 58651020
(14S)-14-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 58651049
(13S)-13-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-17-fluoro-7-propyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 58650906
18-fluoro-14-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),4,16(20),17-tetraene-8,12-dione
CID 69310505
(14S)-14-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-4-(methoxymethyl)-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 58651017
(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 71055771
4-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-8-fluoro-20-methyl-16-propyl-11-oxa-3,16-diazatricyclo[16.3.1.16,10]tricosa-1(22),6(23),7,9,18,20-hexaene-2,17-dione
CID 10232183
13-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 71055720
13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272366
12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 10279778
(3S)-3-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-10-propyl-6-prop-2-ynyl-15-oxa-4,10-diazatricyclo[14.3.1.06,8]icosa-1(20),16,18-triene-5,9-dione
CID 163732587
13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272358

Frequently Asked Questions

What is the IUPAC name of (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?
The IUPAC name of (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione (CID 58584357) is (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione.
What is the SMILES notation for (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?
The canonical SMILES for (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is CCCN1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CO)NC(=O)CCCC1=O.
What is the InChIKey of (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?
The InChIKey is GZRYYBZCXHVPTG-VQTJNVASSA-N. The full InChI is InChI=1S/C22H33FN2O5/c1-2-8-25-9-3-4-10-30-18-12-16(11-17(23)14-18)13-19(20(27)15-26)24-21(28)6-5-7-22(25)29/h11-12,14,19-20,26-27H,2-10,13,15H2,1H3,(H,24,28)/t19-,20+/m0/s1.
What are the key properties of (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione?
(14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione has a molecular weight of 424.51 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[(1S)-1,2-dihydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione is sourced from PubChem (CID 58584357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).