benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate

C29H29F2N7O2 — CID 67379587

IUPACbenzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate
SMILESO=C(NCC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1
InChIInChI=1S/C29H29F2N7O2/c30-29(31,19-35-28(39)40-18-20-5-2-1-3-6-20)27-36-24-16-34-26-23(8-12-33-26)25(24)38(27)22-9-13-37(14-10-22)17-21-7-4-11-32-15-21/h1-8,11-12,15-16,22H,9-10,13-14,17-19H2,(H,33,34)(H,35,39)
InChIKeyXDZSRKIYNYTIJB-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.16
Rot. Bonds8

About benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate

benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate (PubChem CID 67379587) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate
PubChem CID67379587
Molecular FormulaC29H29F2N7O2
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Namebenzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate
SMILESO=C(NCC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1
InChIInChI=1S/C29H29F2N7O2/c30-29(31,19-35-28(39)40-18-20-5-2-1-3-6-20)27-36-24-16-34-26-23(8-12-33-26)25(24)38(27)22-9-13-37(14-10-22)17-21-7-4-11-32-15-21/h1-8,11-12,15-16,22H,9-10,13-14,17-19H2,(H,33,34)(H,35,39)
InChIKeyXDZSRKIYNYTIJB-UHFFFAOYSA-N
XLogP5.16
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate (CID 67379587) is benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate is O=C(NCC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate?
The InChIKey is XDZSRKIYNYTIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c30-29(31,19-35-28(39)40-18-20-5-2-1-3-6-20)27-36-24-16-34-26-23(8-12-33-26)25(24)38(27)22-9-13-37(14-10-22)17-21-7-4-11-32-15-21/h1-8,11-12,15-16,22H,9-10,13-14,17-19H2,(H,33,34)(H,35,39).
What are the key properties of benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate?
benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate has a molecular weight of 545.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate is sourced from PubChem (CID 67379587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).