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

C23H20FN7O2 — CID 139581321

IUPAC5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C23H20FN7O2/c1-13-9-17(24)16(10-20(13)30-11-19(25-12-30)14-5-6-14)23(32)26-18-4-2-3-15-21(18)33-8-7-31-22(15)27-28-29-31/h2-4,9-12,14H,5-8H2,1H3,(H,26,32)
InChIKeyYTNHGYBGRLTMDQ-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.50
Rot. Bonds4

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

5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (PubChem CID 139581321) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
PubChem CID139581321
Molecular FormulaC23H20FN7O2
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C23H20FN7O2/c1-13-9-17(24)16(10-20(13)30-11-19(25-12-30)14-5-6-14)23(32)26-18-4-2-3-15-21(18)33-8-7-31-22(15)27-28-29-31/h2-4,9-12,14H,5-8H2,1H3,(H,26,32)
InChIKeyYTNHGYBGRLTMDQ-UHFFFAOYSA-N
XLogP3.50
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.50
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)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (CID 139581321) is 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nnnc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The InChIKey is YTNHGYBGRLTMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-13-9-17(24)16(10-20(13)30-11-19(25-12-30)14-5-6-14)23(32)26-18-4-2-3-15-21(18)33-8-7-31-22(15)27-28-29-31/h2-4,9-12,14H,5-8H2,1H3,(H,26,32).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 445.46 g/mol, XLogP of 3.50, 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)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 139581321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).