4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide

C16H19FN2O4 — CID 143721836

IUPAC4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide
SMILESO=C(NC1(CO)CCOCC1)C1=NC(O)=C2C(F)=CC=CCC12
InChIInChI=1S/C16H19FN2O4/c17-11-4-2-1-3-10-12(11)14(21)18-13(10)15(22)19-16(9-20)5-7-23-8-6-16/h1-2,4,10,20-21H,3,5-9H2,(H,19,22)
InChIKeyCKXHXEXVJXFABE-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.30
Rot. Bonds3

About 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide

4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide (PubChem CID 143721836) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide
PubChem CID143721836
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide
SMILESO=C(NC1(CO)CCOCC1)C1=NC(O)=C2C(F)=CC=CCC12
InChIInChI=1S/C16H19FN2O4/c17-11-4-2-1-3-10-12(11)14(21)18-13(10)15(22)19-16(9-20)5-7-23-8-6-16/h1-2,4,10,20-21H,3,5-9H2,(H,19,22)
InChIKeyCKXHXEXVJXFABE-UHFFFAOYSA-N
XLogP1.30
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4,5-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296686
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371
N-[4-(hydroxymethyl)oxan-4-yl]pyridine-4-carboxamide
CID 113358039
N-[4-(hydroxymethyl)oxan-4-yl]-1H-imidazole-5-carboxamide
CID 104630663
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
[4-(hydroxymethyl)oxan-4-yl]carbamic acid
CID 68806059
N-[4-(hydroxymethyl)oxan-4-yl]naphthalene-2-carboxamide
CID 103954237
N-[4-(hydroxymethyl)oxan-4-yl]-1,2-oxazole-3-carboxamide
CID 103954215
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
CID 106297385
3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide?
The IUPAC name of 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide (CID 143721836) is 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide.
What is the SMILES notation for 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide?
The canonical SMILES for 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide is O=C(NC1(CO)CCOCC1)C1=NC(O)=C2C(F)=CC=CCC12.
What is the InChIKey of 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide?
The InChIKey is CKXHXEXVJXFABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c17-11-4-2-1-3-10-12(11)14(21)18-13(10)15(22)19-16(9-20)5-7-23-8-6-16/h1-2,4,10,20-21H,3,5-9H2,(H,19,22).
What are the key properties of 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide?
4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide has a molecular weight of 322.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-hydroxy-N-[4-(hydroxymethyl)oxan-4-yl]-8,8a-dihydrocyclohepta[c]pyrrole-1-carboxamide is sourced from PubChem (CID 143721836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).