6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C16H27FN6O — CID 176572142

IUPAC6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CC(N2CCNC2)C1
InChIInChI=1S/C16H27FN6O/c17-10-5-12-14-13(6-10)20-16(23(14)4-2-19-15(12)24)22-7-11(8-22)21-3-1-18-9-21/h10-14,16,18,20H,1-9H2,(H,19,24)
InChIKeyMFNXBPKOECQUGD-UHFFFAOYSA-N
MW338.43 g/mol
LogP-1.66
Rot. Bonds2

About 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572142) has the molecular formula C16H27FN6O and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572142
Molecular FormulaC16H27FN6O
Molecular Weight338.43 g/mol
Exact Mass338.22
IUPAC Name6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCCN2C3C(CC(F)CC13)NC2N1CC(N2CCNC2)C1
InChIInChI=1S/C16H27FN6O/c17-10-5-12-14-13(6-10)20-16(23(14)4-2-19-15(12)24)22-7-11(8-22)21-3-1-18-9-21/h10-14,16,18,20H,1-9H2,(H,19,24)
InChIKeyMFNXBPKOECQUGD-UHFFFAOYSA-N
XLogP-1.66
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Ethylamino)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572122
2-[1-(6-Fluoro-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl)piperidin-3-yl]acetonitrile
CID 176572123
12-Cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572125
6-Fluoro-2-(propan-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572132
(3S)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidine-3-carbonitrile
CID 176572136
(12S)-6-fluoro-12-methyl-2-piperidin-1-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572148
2-[(3R)-1-[(12S)-6-fluoro-12-methyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-2-yl]piperidin-3-yl]acetonitrile
CID 176572152
(12S)-2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572155
2-[3-[2-(Dimethylamino)ethyl]piperidin-1-yl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572162
(12S)-6-fluoro-12-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]ethylamino]-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572168
(12S)-6-fluoro-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-12-methyl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572171
2-(3,3-Difluoropyrrolidin-1-yl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572173

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572142) is 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is O=C1NCCN2C3C(CC(F)CC13)NC2N1CC(N2CCNC2)C1.
What is the InChIKey of 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is MFNXBPKOECQUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN6O/c17-10-5-12-14-13(6-10)20-16(23(14)4-2-19-15(12)24)22-7-11(8-22)21-3-1-18-9-21/h10-14,16,18,20H,1-9H2,(H,19,24).
What are the key properties of 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 338.43 g/mol, XLogP of -1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).