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

C27H36FN3O4 — CID 71055720

IUPAC13-[(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
SMILESCCc1cccc(CNC[C@@H](O)C2Cc3cc(F)cc(c3)OCCCCCC(=O)NCC(=O)N2)c1
InChIInChI=1S/C27H36FN3O4/c1-2-19-7-6-8-20(11-19)16-29-17-25(32)24-14-21-12-22(28)15-23(13-21)35-10-5-3-4-9-26(33)30-18-27(34)31-24/h6-8,11-13,15,24-25,29,32H,2-5,9-10,14,16-18H2,1H3,(H,30,33)(H,31,34)/t24?,25-/m1/s1
InChIKeyNWGGJGGVYSBLOP-WUBHUQEYSA-N
MW485.60 g/mol
LogP2.64
Rot. Bonds6

About 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

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 (PubChem CID 71055720) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[(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
PubChem CID71055720
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name13-[(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
SMILESCCc1cccc(CNC[C@@H](O)C2Cc3cc(F)cc(c3)OCCCCCC(=O)NCC(=O)N2)c1
InChIInChI=1S/C27H36FN3O4/c1-2-19-7-6-8-20(11-19)16-29-17-25(32)24-14-21-12-22(28)15-23(13-21)35-10-5-3-4-9-26(33)30-18-27(34)31-24/h6-8,11-13,15,24-25,29,32H,2-5,9-10,14,16-18H2,1H3,(H,30,33)(H,31,34)/t24?,25-/m1/s1
InChIKeyNWGGJGGVYSBLOP-WUBHUQEYSA-N
XLogP2.64
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 71055822
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
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
12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 22272348
(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
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
17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272386

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(CNC[C@@H](O)C2Cc3cc(F)cc(c3)OCCCCCC(=O)NCC(=O)N2)c1.
What is the InChIKey of 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?
The InChIKey is NWGGJGGVYSBLOP-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-2-19-7-6-8-20(11-19)16-29-17-25(32)24-14-21-12-22(28)15-23(13-21)35-10-5-3-4-9-26(33)30-18-27(34)31-24/h6-8,11-13,15,24-25,29,32H,2-5,9-10,14,16-18H2,1H3,(H,30,33)(H,31,34)/t24?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 485.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71055720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).