13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

C28H39FN4O5 — CID 22046587

IUPAC13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESCCc1cncc(CNCC(O)C2Cc3cc(F)cc(c3)OCC(COC)CCNC(=O)CCC(=O)N2)c1
InChIInChI=1S/C28H39FN4O5/c1-3-19-8-22(14-30-13-19)15-31-16-26(34)25-11-21-9-23(29)12-24(10-21)38-18-20(17-37-2)6-7-32-27(35)4-5-28(36)33-25/h8-10,12-14,20,25-26,31,34H,3-7,11,15-18H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyUUOOYUXWNVWESY-UHFFFAOYSA-N
MW530.64 g/mol
LogP1.90
Rot. Bonds8

About 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione

13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione (PubChem CID 22046587) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.

Molecular Properties

Compound Name13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
PubChem CID22046587
Molecular FormulaC28H39FN4O5
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
SMILESCCc1cncc(CNCC(O)C2Cc3cc(F)cc(c3)OCC(COC)CCNC(=O)CCC(=O)N2)c1
InChIInChI=1S/C28H39FN4O5/c1-3-19-8-22(14-30-13-19)15-31-16-26(34)25-11-21-9-23(29)12-24(10-21)38-18-20(17-37-2)6-7-32-27(35)4-5-28(36)33-25/h8-10,12-14,20,25-26,31,34H,3-7,11,15-18H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyUUOOYUXWNVWESY-UHFFFAOYSA-N
XLogP1.90
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The IUPAC name of 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-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 22046587) is 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione.
What is the SMILES notation for 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The canonical SMILES for 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is CCc1cncc(CNCC(O)C2Cc3cc(F)cc(c3)OCC(COC)CCNC(=O)CCC(=O)N2)c1.
What is the InChIKey of 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
The InChIKey is UUOOYUXWNVWESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O5/c1-3-19-8-22(14-30-13-19)15-31-16-26(34)25-11-21-9-23(29)12-24(10-21)38-18-20(17-37-2)6-7-32-27(35)4-5-28(36)33-25/h8-10,12-14,20,25-26,31,34H,3-7,11,15-18H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione?
13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione has a molecular weight of 530.64 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-4-(methoxymethyl)-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione is sourced from PubChem (CID 22046587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).