(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione

C16H14FN5O4 — CID 67987045

IUPAC(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
SMILESCN1C(=O)COc2c3c(cc(F)c21)N1C(=O)O[C@@H](Cn2ccnn2)[C@@H]1C3
InChIInChI=1S/C16H14FN5O4/c1-20-13(23)7-25-15-8-4-11-12(6-21-3-2-18-19-21)26-16(24)22(11)10(8)5-9(17)14(15)20/h2-3,5,11-12H,4,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyBUDGKNAYSHLSMY-RYUDHWBXSA-N
MW359.32 g/mol
LogP0.72
Rot. Bonds2

About (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione

(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione (PubChem CID 67987045) has the molecular formula C16H14FN5O4 and a molecular weight of 359.32 g/mol. Its IUPAC name is (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione.

Molecular Properties

Compound Name(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
PubChem CID67987045
Molecular FormulaC16H14FN5O4
Molecular Weight359.32 g/mol
Exact Mass359.10
IUPAC Name(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
SMILESCN1C(=O)COc2c3c(cc(F)c21)N1C(=O)O[C@@H](Cn2ccnn2)[C@@H]1C3
InChIInChI=1S/C16H14FN5O4/c1-20-13(23)7-25-15-8-4-11-12(6-21-3-2-18-19-21)26-16(24)22(11)10(8)5-9(17)14(15)20/h2-3,5,11-12H,4,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyBUDGKNAYSHLSMY-RYUDHWBXSA-N
XLogP0.72
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(14S,15S)-3,3,8-trifluoro-6-methyl-14-(triazol-1-ylmethyl)-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione
CID 67987039
4-[(3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 89241340
N-[[(14S,15S)-3,3-difluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-trien-14-yl]methyl]acetamide;(14S,15S)-14-ethyl-8-fluoro-6-methyl-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione;N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide;N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide;N-[[(14S,15S)-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-trien-14-yl]methyl]acetamide;N-[[(14S,15S)-3,3,8-trifluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide
CID 162127737
N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide
CID 67987037
N-[[(13S,14S)-7-fluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]propanamide
CID 67988879
6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 91061473
methyl 4-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69090264
(3S,3aS)-6-(1-oxothian-4-yl)-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67969993
N-[[(13S,14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide
CID 67987051
(14S,15S)-6-methyl-14-[(1,2-oxazol-3-ylamino)methyl]-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),8-triene-5,12-dione
CID 67988867
(1S,5R)-6-[5-[(3S,3aS)-7-fluoro-1-oxo-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-6-yl]-2-pyridinyl]-3-thiabicyclo[3.1.0]hexane-6-carbonitrile
CID 67988889
(3S,3aS)-6-[6-(4-tert-butyltriazol-1-yl)-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
CID 67987078

Frequently Asked Questions

What is the IUPAC name of (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
The IUPAC name of (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione (CID 67987045) is (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione.
What is the SMILES notation for (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
The canonical SMILES for (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione is CN1C(=O)COc2c3c(cc(F)c21)N1C(=O)O[C@@H](Cn2ccnn2)[C@@H]1C3.
What is the InChIKey of (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
The InChIKey is BUDGKNAYSHLSMY-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H14FN5O4/c1-20-13(23)7-25-15-8-4-11-12(6-21-3-2-18-19-21)26-16(24)22(11)10(8)5-9(17)14(15)20/h2-3,5,11-12H,4,6-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione?
(14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione has a molecular weight of 359.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,15S)-8-fluoro-6-methyl-14-(triazol-1-ylmethyl)-3,13-dioxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-triene-5,12-dione is sourced from PubChem (CID 67987045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).