4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one

C26H30N4O4 — CID 25226855

IUPAC4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C(=O)CCCN2CCC(N3CCc4ccccc4NC3=O)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C26H30N4O4/c1-17-15-19(16-23-24(17)28-26(33)34-23)22(31)7-4-11-29-12-9-20(10-13-29)30-14-8-18-5-2-3-6-21(18)27-25(30)32/h2-3,5-6,15-16,20H,4,7-14H2,1H3,(H,27,32)(H,28,33)
InChIKeyIZHKNMRYLYTOSB-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.95
Rot. Bonds6

About 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one

4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 25226855) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one
PubChem CID25226855
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(C(=O)CCCN2CCC(N3CCc4ccccc4NC3=O)CC2)cc2oc(=O)[nH]c12
InChIInChI=1S/C26H30N4O4/c1-17-15-19(16-23-24(17)28-26(33)34-23)22(31)7-4-11-29-12-9-20(10-13-29)30-14-8-18-5-2-3-6-21(18)27-25(30)32/h2-3,5-6,15-16,20H,4,7-14H2,1H3,(H,27,32)(H,28,33)
InChIKeyIZHKNMRYLYTOSB-UHFFFAOYSA-N
XLogP3.95
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one (CID 25226855) is 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one is Cc1cc(C(=O)CCCN2CCC(N3CCc4ccccc4NC3=O)CC2)cc2oc(=O)[nH]c12.
What is the InChIKey of 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IZHKNMRYLYTOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17-15-19(16-23-24(17)28-26(33)34-23)22(31)7-4-11-29-12-9-20(10-13-29)30-14-8-18-5-2-3-6-21(18)27-25(30)32/h2-3,5-6,15-16,20H,4,7-14H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one?
4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 462.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 25226855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).