N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide

C27H34N4O3 — CID 144580492

IUPACN-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide
SMILESCC(C)N1C[C@H](CN2Cc3ccccc3C2)Oc2c(NC(=O)C3CCNCC3)cccc2C1=O
InChIInChI=1S/C27H34N4O3/c1-18(2)31-17-22(16-30-14-20-6-3-4-7-21(20)15-30)34-25-23(27(31)33)8-5-9-24(25)29-26(32)19-10-12-28-13-11-19/h3-9,18-19,22,28H,10-17H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyKGJGTOPUGMAOFH-QFIPXVFZSA-N
MW462.59 g/mol
LogP3.25
Rot. Bonds5

About N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide

N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide (PubChem CID 144580492) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide
PubChem CID144580492
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide
SMILESCC(C)N1C[C@H](CN2Cc3ccccc3C2)Oc2c(NC(=O)C3CCNCC3)cccc2C1=O
InChIInChI=1S/C27H34N4O3/c1-18(2)31-17-22(16-30-14-20-6-3-4-7-21(20)15-30)34-25-23(27(31)33)8-5-9-24(25)29-26(32)19-10-12-28-13-11-19/h3-9,18-19,22,28H,10-17H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyKGJGTOPUGMAOFH-QFIPXVFZSA-N
XLogP3.25
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide (CID 144580492) is N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide is CC(C)N1C[C@H](CN2Cc3ccccc3C2)Oc2c(NC(=O)C3CCNCC3)cccc2C1=O.
What is the InChIKey of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide?
The InChIKey is KGJGTOPUGMAOFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-18(2)31-17-22(16-30-14-20-6-3-4-7-21(20)15-30)34-25-23(27(31)33)8-5-9-24(25)29-26(32)19-10-12-28-13-11-19/h3-9,18-19,22,28H,10-17H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide?
N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-dihydroisoindol-2-ylmethyl)-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-9-yl]piperidine-4-carboxamide is sourced from PubChem (CID 144580492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).