5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide

C24H22FN7O2 — CID 139581270

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2O[C@H](C)Cn2nnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C24H22FN7O2/c1-13-8-18(25)17(9-21(13)31-11-20(26-12-31)15-6-7-15)24(33)27-19-5-3-4-16-22(19)34-14(2)10-32-23(16)28-29-30-32/h3-5,8-9,11-12,14-15H,6-7,10H2,1-2H3,(H,27,33)/t14-/m1/s1
InChIKeyDXFYPGCZKFKAHD-CQSZACIVSA-N
MW459.49 g/mol
LogP3.88
Rot. Bonds4

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide (PubChem CID 139581270) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide
PubChem CID139581270
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2O[C@H](C)Cn2nnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C24H22FN7O2/c1-13-8-18(25)17(9-21(13)31-11-20(26-12-31)15-6-7-15)24(33)27-19-5-3-4-16-22(19)34-14(2)10-32-23(16)28-29-30-32/h3-5,8-9,11-12,14-15H,6-7,10H2,1-2H3,(H,27,33)/t14-/m1/s1
InChIKeyDXFYPGCZKFKAHD-CQSZACIVSA-N
XLogP3.88
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide (CID 139581270) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2O[C@H](C)Cn2nnnc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide?
The InChIKey is DXFYPGCZKFKAHD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-13-8-18(25)17(9-21(13)31-11-20(26-12-31)15-6-7-15)24(33)27-19-5-3-4-16-22(19)34-14(2)10-32-23(16)28-29-30-32/h3-5,8-9,11-12,14-15H,6-7,10H2,1-2H3,(H,27,33)/t14-/m1/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide has a molecular weight of 459.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6R)-6-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide is sourced from PubChem (CID 139581270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).