(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C23H28N2O3 — CID 42317934

IUPAC(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)[C@@H]1COc3ccccc3C1)C[C@H](C)O2
InChIInChI=1S/C23H28N2O3/c1-16-7-8-22-19(11-16)14-25(13-17(2)28-22)10-9-24-23(26)20-12-18-5-3-4-6-21(18)27-15-20/h3-8,11,17,20H,9-10,12-15H2,1-2H3,(H,24,26)/t17-,20-/m0/s1
InChIKeyLMDATTPZGPLQJT-PXNSSMCTSA-N
MW380.49 g/mol
LogP2.95
Rot. Bonds4

About (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 42317934) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID42317934
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccc2c(c1)CN(CCNC(=O)[C@@H]1COc3ccccc3C1)C[C@H](C)O2
InChIInChI=1S/C23H28N2O3/c1-16-7-8-22-19(11-16)14-25(13-17(2)28-22)10-9-24-23(26)20-12-18-5-3-4-6-21(18)27-15-20/h3-8,11,17,20H,9-10,12-15H2,1-2H3,(H,24,26)/t17-,20-/m0/s1
InChIKeyLMDATTPZGPLQJT-PXNSSMCTSA-N
XLogP2.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578144
N-[2-(4-methylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72909703
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
CID 45165893
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
(3S)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 94853734
N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 126767629
(3S)-N-[(3-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713196
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 45202259
N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578122
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
N-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 42317934) is (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1ccc2c(c1)CN(CCNC(=O)[C@@H]1COc3ccccc3C1)C[C@H](C)O2.
What is the InChIKey of (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is LMDATTPZGPLQJT-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-7-8-22-19(11-16)14-25(13-17(2)28-22)10-9-24-23(26)20-12-18-5-3-4-6-21(18)27-15-20/h3-8,11,17,20H,9-10,12-15H2,1-2H3,(H,24,26)/t17-,20-/m0/s1.
What are the key properties of (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 42317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).