tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate

C31H29FN6O3 — CID 20639602

IUPACtert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)CN1On2c(-c3ccc(F)cc3)c(-c3ccncc3)c3ccc1nc32
InChIInChI=1S/C31H29FN6O3/c1-31(2,3)40-30(39)35-24(17-20-5-4-14-34-18-20)19-37-26-11-10-25-27(21-12-15-33-16-13-21)28(38(41-37)29(25)36-26)22-6-8-23(32)9-7-22/h4-16,18,24H,17,19H2,1-3H3,(H,35,39)/t24-/m0/s1
InChIKeyCVPZEGZHADWQDU-DEOSSOPVSA-N
MW552.61 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate (PubChem CID 20639602) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate
PubChem CID20639602
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Nametert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)CN1On2c(-c3ccc(F)cc3)c(-c3ccncc3)c3ccc1nc32
InChIInChI=1S/C31H29FN6O3/c1-31(2,3)40-30(39)35-24(17-20-5-4-14-34-18-20)19-37-26-11-10-25-27(21-12-15-33-16-13-21)28(38(41-37)29(25)36-26)22-6-8-23(32)9-7-22/h4-16,18,24H,17,19H2,1-3H3,(H,35,39)/t24-/m0/s1
InChIKeyCVPZEGZHADWQDU-DEOSSOPVSA-N
XLogP5.60
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate (CID 20639602) is tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)CN1On2c(-c3ccc(F)cc3)c(-c3ccncc3)c3ccc1nc32.
What is the InChIKey of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
The InChIKey is CVPZEGZHADWQDU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-31(2,3)40-30(39)35-24(17-20-5-4-14-34-18-20)19-37-26-11-10-25-27(21-12-15-33-16-13-21)28(38(41-37)29(25)36-26)22-6-8-23(32)9-7-22/h4-16,18,24H,17,19H2,1-3H3,(H,35,39)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate has a molecular weight of 552.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-3-oxa-2,4,9-triazatricyclo[5.2.2.04,8]undeca-1(9),5,7,10-tetraen-2-yl]-3-pyridin-3-ylpropan-2-yl]carbamate is sourced from PubChem (CID 20639602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).