(2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C18H20BrN5O3 — CID 123403359

IUPAC(2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(CO)CCOCC1)c1nn(-c2cnc(Br)cn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H20BrN5O3/c19-13-7-21-14(8-20-13)24-16-11-5-10(11)6-12(16)15(23-24)17(26)22-18(9-25)1-3-27-4-2-18/h7-8,10-11,25H,1-6,9H2,(H,22,26)/t10-,11-/m0/s1
InChIKeyWYNJFUGSGZBQHK-QWRGUYRKSA-N
MW434.29 g/mol
LogP1.36
Rot. Bonds4

About (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123403359) has the molecular formula C18H20BrN5O3 and a molecular weight of 434.29 g/mol. Its IUPAC name is (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123403359
Molecular FormulaC18H20BrN5O3
Molecular Weight434.29 g/mol
Exact Mass433.07
IUPAC Name(2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(CO)CCOCC1)c1nn(-c2cnc(Br)cn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H20BrN5O3/c19-13-7-21-14(8-20-13)24-16-11-5-10(11)6-12(16)15(23-24)17(26)22-18(9-25)1-3-27-4-2-18/h7-8,10-11,25H,1-6,9H2,(H,22,26)/t10-,11-/m0/s1
InChIKeyWYNJFUGSGZBQHK-QWRGUYRKSA-N
XLogP1.36
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-9-(5-chloro-2-pyridinyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123535101
(2R,4R)-9-(5-cyanopyrazin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030647
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
N-tert-butyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600426
(2R,4R)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123480106
(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123226715
(2S,4S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030838
methyl (2S,4S)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 121373444
(2R,4R)-9-(oxan-4-ylmethyl)-N-(1-phenylcyclopropyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123899991
(2S,4S)-9-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123881613
(2R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 140592512
(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123831034

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123403359) is (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1(CO)CCOCC1)c1nn(-c2cnc(Br)cn2)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is WYNJFUGSGZBQHK-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H20BrN5O3/c19-13-7-21-14(8-20-13)24-16-11-5-10(11)6-12(16)15(23-24)17(26)22-18(9-25)1-3-27-4-2-18/h7-8,10-11,25H,1-6,9H2,(H,22,26)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 434.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(5-bromopyrazin-2-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123403359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).