3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C29H31FN2O4 — CID 56966619

IUPAC3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCCC2
InChIInChI=1S/C29H31FN2O4/c30-20-7-9-25-27(17-20)36-31-28(25)19-11-14-32(15-12-19)13-3-4-16-34-21-8-10-23-22-5-1-2-6-24(22)29(33)35-26(23)18-21/h7-10,17-19H,1-6,11-16H2
InChIKeySHKIUTINPDAYLO-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.99
Rot. Bonds7

About 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 56966619) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID56966619
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCCC2
InChIInChI=1S/C29H31FN2O4/c30-20-7-9-25-27(17-20)36-31-28(25)19-11-14-32(15-12-19)13-3-4-16-34-21-8-10-23-22-5-1-2-6-24(22)29(33)35-26(23)18-21/h7-10,17-19H,1-6,11-16H2
InChIKeySHKIUTINPDAYLO-UHFFFAOYSA-N
XLogP5.99
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 56966619) is 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCCC2.
What is the InChIKey of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is SHKIUTINPDAYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c30-20-7-9-25-27(17-20)36-31-28(25)19-11-14-32(15-12-19)13-3-4-16-34-21-8-10-23-22-5-1-2-6-24(22)29(33)35-26(23)18-21/h7-10,17-19H,1-6,11-16H2.
What are the key properties of 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 490.58 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 56966619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).