methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C27H26Cl2FN3O2 — CID 44574958

IUPACmethyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccc(F)cn2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H26Cl2FN3O2/c1-35-26(34)32-27(24-13-10-17(30)16-31-24)14-18-11-12-19(15-27)33(18)25(20-6-2-4-8-22(20)28)21-7-3-5-9-23(21)29/h2-10,13,16,18-19,25H,11-12,14-15H2,1H3,(H,32,34)/t18-,19-/m1/s1
InChIKeyVENQODNWCYDESL-RTBURBONSA-N
MW514.43 g/mol
LogP6.50
Rot. Bonds5

About methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 44574958) has the molecular formula C27H26Cl2FN3O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID44574958
Molecular FormulaC27H26Cl2FN3O2
Molecular Weight514.43 g/mol
Exact Mass513.14
IUPAC Namemethyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCOC(=O)NC1(c2ccc(F)cn2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H26Cl2FN3O2/c1-35-26(34)32-27(24-13-10-17(30)16-31-24)14-18-11-12-19(15-27)33(18)25(20-6-2-4-8-22(20)28)21-7-3-5-9-23(21)29/h2-10,13,16,18-19,25H,11-12,14-15H2,1H3,(H,32,34)/t18-,19-/m1/s1
InChIKeyVENQODNWCYDESL-RTBURBONSA-N
XLogP6.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 44574958) is methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is COC(=O)NC1(c2ccc(F)cn2)C[C@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is VENQODNWCYDESL-RTBURBONSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O2/c1-35-26(34)32-27(24-13-10-17(30)16-31-24)14-18-11-12-19(15-27)33(18)25(20-6-2-4-8-22(20)28)21-7-3-5-9-23(21)29/h2-10,13,16,18-19,25H,11-12,14-15H2,1H3,(H,32,34)/t18-,19-/m1/s1.
What are the key properties of methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 514.43 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,5R)-8-[bis(2-chlorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 44574958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).