methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate

C9H9F2N3O2 — CID 90385799

IUPACmethyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1n[nH]c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C9H9F2N3O2/c1-16-8(15)12-7-5-3-2-4(3)9(10,11)6(5)13-14-7/h3-4H,2H2,1H3,(H2,12,13,14,15)/t3-,4?/m0/s1
InChIKeyBQWRSYSKPQNVMT-WUCPZUCCSA-N
MW229.19 g/mol
LogP1.80
Rot. Bonds1

About methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate

methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (PubChem CID 90385799) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
PubChem CID90385799
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Namemethyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate
SMILESCOC(=O)Nc1n[nH]c2c1[C@H]1CC1C2(F)F
InChIInChI=1S/C9H9F2N3O2/c1-16-8(15)12-7-5-3-2-4(3)9(10,11)6(5)13-14-7/h3-4H,2H2,1H3,(H2,12,13,14,15)/t3-,4?/m0/s1
InChIKeyBQWRSYSKPQNVMT-WUCPZUCCSA-N
XLogP1.80
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The IUPAC name of methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate (CID 90385799) is methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is COC(=O)Nc1n[nH]c2c1[C@H]1CC1C2(F)F.
What is the InChIKey of methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
The InChIKey is BQWRSYSKPQNVMT-WUCPZUCCSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c1-16-8(15)12-7-5-3-2-4(3)9(10,11)6(5)13-14-7/h3-4H,2H2,1H3,(H2,12,13,14,15)/t3-,4?/m0/s1.
What are the key properties of methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate?
methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate has a molecular weight of 229.19 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-9-yl]carbamate is sourced from PubChem (CID 90385799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).