N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C19H22N2O4 — CID 97141701

IUPACN-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@H](CNC(=O)c1noc3c1CCCC3)C2
InChIInChI=1S/C19H22N2O4/c1-23-14-7-6-13-8-12(11-24-17(13)9-14)10-20-19(22)18-15-4-2-3-5-16(15)25-21-18/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyIBQRCRKRQDAXSD-LBPRGKRZSA-N
MW342.39 g/mol
LogP2.54
Rot. Bonds4

About N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 97141701) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID97141701
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC NameN-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1ccc2c(c1)OC[C@H](CNC(=O)c1noc3c1CCCC3)C2
InChIInChI=1S/C19H22N2O4/c1-23-14-7-6-13-8-12(11-24-17(13)9-14)10-20-19(22)18-15-4-2-3-5-16(15)25-21-18/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyIBQRCRKRQDAXSD-LBPRGKRZSA-N
XLogP2.54
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 97141702
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97275918
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97275919
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]pyridine-4-carboxamide
CID 97142134
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]thiophene-3-carboxamide
CID 72888189
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97122083
4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
CID 74240064
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-(tetrazol-1-yl)benzamide
CID 97149544
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 97282710
2-amino-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylpropanamide
CID 72923552
N-[[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 97123602
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 72855713

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 97141701) is N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1ccc2c(c1)OC[C@H](CNC(=O)c1noc3c1CCCC3)C2.
What is the InChIKey of N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is IBQRCRKRQDAXSD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-23-14-7-6-13-8-12(11-24-17(13)9-14)10-20-19(22)18-15-4-2-3-5-16(15)25-21-18/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 342.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 97141701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).