(2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate

C31H32ClFN2O3 — CID 59827029

IUPAC(2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1)OCc1ccccc1Cl
InChIInChI=1S/C31H32ClFN2O3/c32-29-8-4-2-6-22(29)19-37-31(36)34-24-11-13-35(14-12-24)18-25-17-28-26-7-3-1-5-20(26)15-21-9-10-23(33)16-27(21)30(28)38-25/h1-10,16,24-25,28,30H,11-15,17-19H2,(H,34,36)/t25-,28-,30+/m1/s1
InChIKeyIOQVVEICVHHGAH-CZMKHNCBSA-N
MW535.06 g/mol
LogP6.39
Rot. Bonds5

About (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate

(2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 59827029) has the molecular formula C31H32ClFN2O3 and a molecular weight of 535.06 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate
PubChem CID59827029
Molecular FormulaC31H32ClFN2O3
Molecular Weight535.06 g/mol
Exact Mass534.21
IUPAC Name(2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1)OCc1ccccc1Cl
InChIInChI=1S/C31H32ClFN2O3/c32-29-8-4-2-6-22(29)19-37-31(36)34-24-11-13-35(14-12-24)18-25-17-28-26-7-3-1-5-20(26)15-21-9-10-23(33)16-27(21)30(28)38-25/h1-10,16,24-25,28,30H,11-15,17-19H2,(H,34,36)/t25-,28-,30+/m1/s1
InChIKeyIOQVVEICVHHGAH-CZMKHNCBSA-N
XLogP6.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.06
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate (CID 59827029) is (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate is O=C(NC1CCN(C[C@H]2C[C@@H]3c4ccccc4Cc4ccc(F)cc4[C@@H]3O2)CC1)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is IOQVVEICVHHGAH-CZMKHNCBSA-N. The full InChI is InChI=1S/C31H32ClFN2O3/c32-29-8-4-2-6-22(29)19-37-31(36)34-24-11-13-35(14-12-24)18-25-17-28-26-7-3-1-5-20(26)15-21-9-10-23(33)16-27(21)30(28)38-25/h1-10,16,24-25,28,30H,11-15,17-19H2,(H,34,36)/t25-,28-,30+/m1/s1.
What are the key properties of (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate?
(2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 535.06 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[1-[[(2R,4R,6R)-17-fluoro-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59827029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).