[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate

C31H28FNO3 — CID 174511664

IUPAC[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate
SMILESCC1(C)c2ccc3c(c2=CC(C(=O)c2ccc(F)cc2)C1OC(N)=O)=CCc1cc(C2CC2)ccc1-3
InChIInChI=1S/C31H28FNO3/c1-31(2)27-14-13-23-22-11-7-19(17-3-4-17)15-20(22)8-12-24(23)25(27)16-26(29(31)36-30(33)35)28(34)18-5-9-21(32)10-6-18/h5-7,9-17,26,29H,3-4,8H2,1-2H3,(H2,33,35)
InChIKeyOUOPAICSNKCAMP-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.74
Rot. Bonds4

About [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate

[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate (PubChem CID 174511664) has the molecular formula C31H28FNO3 and a molecular weight of 481.57 g/mol. Its IUPAC name is [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate.

Molecular Properties

Compound Name[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate
PubChem CID174511664
Molecular FormulaC31H28FNO3
Molecular Weight481.57 g/mol
Exact Mass481.21
IUPAC Name[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate
SMILESCC1(C)c2ccc3c(c2=CC(C(=O)c2ccc(F)cc2)C1OC(N)=O)=CCc1cc(C2CC2)ccc1-3
InChIInChI=1S/C31H28FNO3/c1-31(2)27-14-13-23-22-11-7-19(17-3-4-17)15-20(22)8-12-24(23)25(27)16-26(29(31)36-30(33)35)28(34)18-5-9-21(32)10-6-18/h5-7,9-17,26,29H,3-4,8H2,1-2H3,(H2,33,35)
InChIKeyOUOPAICSNKCAMP-UHFFFAOYSA-N
XLogP4.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate?
The IUPAC name of [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate (CID 174511664) is [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate.
What is the SMILES notation for [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate?
The canonical SMILES for [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate is CC1(C)c2ccc3c(c2=CC(C(=O)c2ccc(F)cc2)C1OC(N)=O)=CCc1cc(C2CC2)ccc1-3.
What is the InChIKey of [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate?
The InChIKey is OUOPAICSNKCAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO3/c1-31(2)27-14-13-23-22-11-7-19(17-3-4-17)15-20(22)8-12-24(23)25(27)16-26(29(31)36-30(33)35)28(34)18-5-9-21(32)10-6-18/h5-7,9-17,26,29H,3-4,8H2,1-2H3,(H2,33,35).
What are the key properties of [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate?
[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate has a molecular weight of 481.57 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate is sourced from PubChem (CID 174511664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).