N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide

C21H20N2O3 — CID 2738719

IUPACN-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCC1CCCN21)C1=Cc2ccccc2OC1
InChIInChI=1S/C21H20N2O3/c24-21(15-10-14-4-1-2-6-19(14)25-12-15)22-16-7-8-18-20(11-16)26-13-17-5-3-9-23(17)18/h1-2,4,6-8,10-11,17H,3,5,9,12-13H2,(H,22,24)
InChIKeyBRXCTPUPFBQDDV-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.46
Rot. Bonds2

About N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide

N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide (PubChem CID 2738719) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide
PubChem CID2738719
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCC1CCCN21)C1=Cc2ccccc2OC1
InChIInChI=1S/C21H20N2O3/c24-21(15-10-14-4-1-2-6-19(14)25-12-15)22-16-7-8-18-20(11-16)26-13-17-5-3-9-23(17)18/h1-2,4,6-8,10-11,17H,3,5,9,12-13H2,(H,22,24)
InChIKeyBRXCTPUPFBQDDV-UHFFFAOYSA-N
XLogP3.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-acetyl-2,3-dihydroindol-5-yl)-2H-chromene-3-carboxamide
CID 26783321
N-(3,4-difluorophenyl)-2H-chromene-3-carboxamide
CID 26736929
N-(4-acetamidophenyl)-2H-chromene-3-carboxamide
CID 7465016
N-(3-methylphenyl)-2H-chromene-3-carboxamide
CID 7464936
N-(4-acetylphenyl)-2H-chromene-3-carboxamide
CID 9042646
N-[3-(piperidin-1-ylmethyl)phenyl]-2H-chromene-3-carboxamide
CID 34451519
N-[4-(2-methylpropanoylamino)phenyl]-2H-chromene-3-carboxamide
CID 26782775
N-(2-methyl-1,3-benzothiazol-6-yl)-2H-chromene-3-carboxamide
CID 9046682
N-(3-methylsulfonylphenyl)-2H-chromene-3-carboxamide
CID 26975924
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2H-chromene-3-carboxamide
CID 36947668
N-[3-(thiophene-2-carbonylamino)phenyl]-2H-chromene-3-carboxamide
CID 31516670
N-cyclohexyl-2H-chromene-3-carboxamide
CID 9043314

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide?
The IUPAC name of N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide (CID 2738719) is N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide.
What is the SMILES notation for N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide?
The canonical SMILES for N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide is O=C(Nc1ccc2c(c1)OCC1CCCN21)C1=Cc2ccccc2OC1.
What is the InChIKey of N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide?
The InChIKey is BRXCTPUPFBQDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21(15-10-14-4-1-2-6-19(14)25-12-15)22-16-7-8-18-20(11-16)26-13-17-5-3-9-23(17)18/h1-2,4,6-8,10-11,17H,3,5,9,12-13H2,(H,22,24).
What are the key properties of N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide?
N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl)-2H-chromene-3-carboxamide is sourced from PubChem (CID 2738719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).