4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide

C27H24N2O4 — CID 42421062

IUPAC4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide
SMILESO=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C27H24N2O4/c30-22-16-25(33-24-13-7-5-11-21(22)24)27(31)28-14-15-29-17-20-10-4-6-12-23(20)32-26(18-29)19-8-2-1-3-9-19/h1-13,16,26H,14-15,17-18H2,(H,28,31)/t26-/m0/s1
InChIKeyPTFFAHNQTLEDMI-SANMLTNESA-N
MW440.50 g/mol
LogP4.16
Rot. Bonds5

About 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide

4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide (PubChem CID 42421062) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide
PubChem CID42421062
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide
SMILESO=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C27H24N2O4/c30-22-16-25(33-24-13-7-5-11-21(22)24)27(31)28-14-15-29-17-20-10-4-6-12-23(20)32-26(18-29)19-8-2-1-3-9-19/h1-13,16,26H,14-15,17-18H2,(H,28,31)/t26-/m0/s1
InChIKeyPTFFAHNQTLEDMI-SANMLTNESA-N
XLogP4.16
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide?
The IUPAC name of 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide (CID 42421062) is 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide?
The canonical SMILES for 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide is O=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2)C1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide?
The InChIKey is PTFFAHNQTLEDMI-SANMLTNESA-N. The full InChI is InChI=1S/C27H24N2O4/c30-22-16-25(33-24-13-7-5-11-21(22)24)27(31)28-14-15-29-17-20-10-4-6-12-23(20)32-26(18-29)19-8-2-1-3-9-19/h1-13,16,26H,14-15,17-18H2,(H,28,31)/t26-/m0/s1.
What are the key properties of 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide?
4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-[(2R)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]chromene-2-carboxamide is sourced from PubChem (CID 42421062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).