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

C26H30FN3O4 — CID 10183483

IUPAC12-[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
SMILESC#Cc1cccc(CNCC(O)C2Cc3ccc(F)c(c3)OCCCCC(=O)NCC(=O)N2)c1
InChIInChI=1S/C26H30FN3O4/c1-2-18-6-5-7-20(12-18)15-28-16-23(31)22-13-19-9-10-21(27)24(14-19)34-11-4-3-8-25(32)29-17-26(33)30-22/h1,5-7,9-10,12,14,22-23,28,31H,3-4,8,11,13,15-17H2,(H,29,32)(H,30,33)
InChIKeyIEFUSHPRPIDKLW-UHFFFAOYSA-N
MW467.54 g/mol
LogP1.66
Rot. Bonds5

About 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

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 (PubChem CID 10183483) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID10183483
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name12-[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
SMILESC#Cc1cccc(CNCC(O)C2Cc3ccc(F)c(c3)OCCCCC(=O)NCC(=O)N2)c1
InChIInChI=1S/C26H30FN3O4/c1-2-18-6-5-7-20(12-18)15-28-16-23(31)22-13-19-9-10-21(27)24(14-19)34-11-4-3-8-25(32)29-17-26(33)30-22/h1,5-7,9-10,12,14,22-23,28,31H,3-4,8,11,13,15-17H2,(H,29,32)(H,30,33)
InChIKeyIEFUSHPRPIDKLW-UHFFFAOYSA-N
XLogP1.66
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
17-fluoro-12-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-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 10281250
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
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
(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
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
(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
(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
(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
(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
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
14-[2-[(3-ethylphenyl)methylamino]-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 10119794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccc(CNCC(O)C2Cc3ccc(F)c(c3)OCCCCC(=O)NCC(=O)N2)c1.
What is the InChIKey of 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?
The InChIKey is IEFUSHPRPIDKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-2-18-6-5-7-20(12-18)15-28-16-23(31)22-13-19-9-10-21(27)24(14-19)34-11-4-3-8-25(32)29-17-26(33)30-22/h1,5-7,9-10,12,14,22-23,28,31H,3-4,8,11,13,15-17H2,(H,29,32)(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 467.54 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10183483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).