(2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone

C17H20BrN3O3 — CID 146111513

IUPAC(2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCCc4oc(Br)cc4C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H20BrN3O3/c1-9-6-12-15(10(2)23-9)19-20-16(12)17(22)21-5-3-4-13-11(8-21)7-14(18)24-13/h7,9-10H,3-6,8H2,1-2H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyHIHIUXGILSARGK-ZJUUUORDSA-N
MW394.27 g/mol
LogP3.38
Rot. Bonds1

About (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone

(2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone (PubChem CID 146111513) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
PubChem CID146111513
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name(2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CCCc4oc(Br)cc4C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H20BrN3O3/c1-9-6-12-15(10(2)23-9)19-20-16(12)17(22)21-5-3-4-13-11(8-21)7-14(18)24-13/h7,9-10H,3-6,8H2,1-2H3,(H,19,20)/t9-,10+/m1/s1
InChIKeyHIHIUXGILSARGK-ZJUUUORDSA-N
XLogP3.38
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone with MolForge

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Related Compounds

(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146115488
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 154802091
2-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 146111491
7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 146111396
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
(4-benzylidenepiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102981
(3-cycloheptylazetidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 167952286
4-[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
CID 146115446
[4-(azetidin-1-yl)-4-methylpiperidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146101794
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 167798377

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
The IUPAC name of (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone (CID 146111513) is (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone.
What is the SMILES notation for (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
The canonical SMILES for (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone is C[C@@H]1Cc2c(C(=O)N3CCCc4oc(Br)cc4C3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
The InChIKey is HIHIUXGILSARGK-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-9-6-12-15(10(2)23-9)19-20-16(12)17(22)21-5-3-4-13-11(8-21)7-14(18)24-13/h7,9-10H,3-6,8H2,1-2H3,(H,19,20)/t9-,10+/m1/s1.
What are the key properties of (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone?
(2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone has a molecular weight of 394.27 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,6,7,8-tetrahydrofuro[3,2-c]azepin-5-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 146111513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).