4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide

C27H27N3O4 — CID 89219440

IUPAC4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide
SMILESCC(C)c1cc(N)cc2nc(-c3ccc(C(=O)NCC4COc5ccccc5OC4)cc3)oc12
InChIInChI=1S/C27H27N3O4/c1-16(2)21-11-20(28)12-22-25(21)34-27(30-22)19-9-7-18(8-10-19)26(31)29-13-17-14-32-23-5-3-4-6-24(23)33-15-17/h3-12,16-17H,13-15,28H2,1-2H3,(H,29,31)
InChIKeyIPADYVUFQRPFMN-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.02
Rot. Bonds5

About 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide

4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide (PubChem CID 89219440) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide
PubChem CID89219440
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide
SMILESCC(C)c1cc(N)cc2nc(-c3ccc(C(=O)NCC4COc5ccccc5OC4)cc3)oc12
InChIInChI=1S/C27H27N3O4/c1-16(2)21-11-20(28)12-22-25(21)34-27(30-22)19-9-7-18(8-10-19)26(31)29-13-17-14-32-23-5-3-4-6-24(23)33-15-17/h3-12,16-17H,13-15,28H2,1-2H3,(H,29,31)
InChIKeyIPADYVUFQRPFMN-UHFFFAOYSA-N
XLogP5.02
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide?
The IUPAC name of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide (CID 89219440) is 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide is CC(C)c1cc(N)cc2nc(-c3ccc(C(=O)NCC4COc5ccccc5OC4)cc3)oc12.
What is the InChIKey of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide?
The InChIKey is IPADYVUFQRPFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16(2)21-11-20(28)12-22-25(21)34-27(30-22)19-9-7-18(8-10-19)26(31)29-13-17-14-32-23-5-3-4-6-24(23)33-15-17/h3-12,16-17H,13-15,28H2,1-2H3,(H,29,31).
What are the key properties of 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide?
4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide has a molecular weight of 457.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-3-ylmethyl)benzamide is sourced from PubChem (CID 89219440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).