N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

C30H28ClN3O2 — CID 25153428

IUPACN-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCc5cccc(Cl)c5CC4)cc3)oc12
InChIInChI=1S/C30H28ClN3O2/c1-18(2)25-14-20(16-32)15-27-28(25)36-30(34-27)23-11-9-22(10-12-23)29(35)33-17-19-6-8-21-4-3-5-26(31)24(21)13-7-19/h3-5,9-12,14-15,18-19H,6-8,13,17H2,1-2H3,(H,33,35)
InChIKeyNQVGBOKXGIJJKJ-UHFFFAOYSA-N
MW498.03 g/mol
LogP7.07
Rot. Bonds5

About N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide

N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 25153428) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
PubChem CID25153428
Molecular FormulaC30H28ClN3O2
Molecular Weight498.03 g/mol
Exact Mass497.19
IUPAC NameN-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCc5cccc(Cl)c5CC4)cc3)oc12
InChIInChI=1S/C30H28ClN3O2/c1-18(2)25-14-20(16-32)15-27-28(25)36-30(34-27)23-11-9-22(10-12-23)29(35)33-17-19-6-8-21-4-3-5-26(31)24(21)13-7-19/h3-5,9-12,14-15,18-19H,6-8,13,17H2,1-2H3,(H,33,35)
InChIKeyNQVGBOKXGIJJKJ-UHFFFAOYSA-N
XLogP7.07
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The IUPAC name of N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (CID 25153428) is N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.
What is the SMILES notation for N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The canonical SMILES for N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCc5cccc(Cl)c5CC4)cc3)oc12.
What is the InChIKey of N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The InChIKey is NQVGBOKXGIJJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c1-18(2)25-14-20(16-32)15-27-28(25)36-30(34-27)23-11-9-22(10-12-23)29(35)33-17-19-6-8-21-4-3-5-26(31)24(21)13-7-19/h3-5,9-12,14-15,18-19H,6-8,13,17H2,1-2H3,(H,33,35).
What are the key properties of N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 498.03 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 25153428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).