(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione

C31H38FN3O4S — CID 89231573

IUPAC(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
SMILESC#Cc1cccc(C2(NC[C@@H](O)[C@@H]3Cc4ccc(c(F)c4)OCCCCC(=O)NC(CCSC)C(=O)N3)CC2)c1
InChIInChI=1S/C31H38FN3O4S/c1-3-21-7-6-8-23(17-21)31(13-14-31)33-20-27(36)26-19-22-10-11-28(24(32)18-22)39-15-5-4-9-29(37)34-25(12-16-40-2)30(38)35-26/h1,6-8,10-11,17-18,25-27,33,36H,4-5,9,12-16,19-20H2,2H3,(H,34,37)(H,35,38)/t25?,26-,27+/m0/s1
InChIKeyXUKKAKKOYATZSS-GDRMZMBQSA-N
MW567.73 g/mol
LogP3.27
Rot. Bonds8

About (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione

(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione (PubChem CID 89231573) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione.

Molecular Properties

Compound Name(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
PubChem CID89231573
Molecular FormulaC31H38FN3O4S
Molecular Weight567.73 g/mol
Exact Mass567.26
IUPAC Name(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
SMILESC#Cc1cccc(C2(NC[C@@H](O)[C@@H]3Cc4ccc(c(F)c4)OCCCCC(=O)NC(CCSC)C(=O)N3)CC2)c1
InChIInChI=1S/C31H38FN3O4S/c1-3-21-7-6-8-23(17-21)31(13-14-31)33-20-27(36)26-19-22-10-11-28(24(32)18-22)39-15-5-4-9-29(37)34-25(12-16-40-2)30(38)35-26/h1,6-8,10-11,17-18,25-27,33,36H,4-5,9,12-16,19-20H2,2H3,(H,34,37)(H,35,38)/t25?,26-,27+/m0/s1
InChIKeyXUKKAKKOYATZSS-GDRMZMBQSA-N
XLogP3.27
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione with MolForge

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Related Compounds

12-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 22272344
(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 89231611
13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 10279041
(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-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 89231654
(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
(10S,13S)-17-fluoro-13-[(1R)-1-hydroxy-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 59125104
12-[2-[(3-ethynylphenyl)methylamino]-1-hydroxyethyl]-17-fluoro-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 10183483
13-[2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22046547
16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
CID 162578658
14-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 10120676
2-[13-[2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 22272335
2-[13-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 71055723

Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
The IUPAC name of (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione (CID 89231573) is (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione.
What is the SMILES notation for (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
The canonical SMILES for (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione is C#Cc1cccc(C2(NC[C@@H](O)[C@@H]3Cc4ccc(c(F)c4)OCCCCC(=O)NC(CCSC)C(=O)N3)CC2)c1.
What is the InChIKey of (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
The InChIKey is XUKKAKKOYATZSS-GDRMZMBQSA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-3-21-7-6-8-23(17-21)31(13-14-31)33-20-27(36)26-19-22-10-11-28(24(32)18-22)39-15-5-4-9-29(37)34-25(12-16-40-2)30(38)35-26/h1,6-8,10-11,17-18,25-27,33,36H,4-5,9,12-16,19-20H2,2H3,(H,34,37)(H,35,38)/t25?,26-,27+/m0/s1.
What are the key properties of (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
(12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione has a molecular weight of 567.73 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[(1R)-2-[[1-(3-ethynylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-(2-methylsulfanylethyl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione is sourced from PubChem (CID 89231573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).