1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea

C19H24N2O3 — CID 98794380

IUPAC1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
SMILESO=C(N[C@@H]1COc2ccccc2C1)N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C19H24N2O3/c22-18(20-13-10-12-4-1-2-5-15(12)24-11-13)21-16-14-6-9-23-17(14)19(16)7-3-8-19/h1-2,4-5,13-14,16-17H,3,6-11H2,(H2,20,21,22)/t13-,14+,16+,17-/m0/s1
InChIKeyZBMLRXCHHIDQSO-ABFRBSLYSA-N
MW328.41 g/mol
LogP2.25
Rot. Bonds2

About 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea

1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea (PubChem CID 98794380) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea.

Molecular Properties

Compound Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
PubChem CID98794380
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
SMILESO=C(N[C@@H]1COc2ccccc2C1)N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C19H24N2O3/c22-18(20-13-10-12-4-1-2-5-15(12)24-11-13)21-16-14-6-9-23-17(14)19(16)7-3-8-19/h1-2,4-5,13-14,16-17H,3,6-11H2,(H2,20,21,22)/t13-,14+,16+,17-/m0/s1
InChIKeyZBMLRXCHHIDQSO-ABFRBSLYSA-N
XLogP2.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea with MolForge

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Related Compounds

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CID 97328250
1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-(hydroxymethyl)cyclohexyl]urea
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CID 109380484
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872
1-[(1-hydroxycyclopentyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
CID 109390208
1-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 97242798
2-amino-N-(3,4-dihydro-2H-chromen-3-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119734023
1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 99610384
1-(3-hydroxy-3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 109396749
1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea (CID 98794380) is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea.
What is the SMILES notation for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The canonical SMILES for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea is O=C(N[C@@H]1COc2ccccc2C1)N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2.
What is the InChIKey of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The InChIKey is ZBMLRXCHHIDQSO-ABFRBSLYSA-N. The full InChI is InChI=1S/C19H24N2O3/c22-18(20-13-10-12-4-1-2-5-15(12)24-11-13)21-16-14-6-9-23-17(14)19(16)7-3-8-19/h1-2,4-5,13-14,16-17H,3,6-11H2,(H2,20,21,22)/t13-,14+,16+,17-/m0/s1.
What are the key properties of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea has a molecular weight of 328.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea is sourced from PubChem (CID 98794380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).