12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

C17H27FN4O — CID 176572125

IUPAC12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCC(C2CC2)N2C(C3CCCN3)NC3CC(F)CC1C32
InChIInChI=1S/C17H27FN4O/c18-10-6-11-15-13(7-10)21-16(12-2-1-5-19-12)22(15)14(9-3-4-9)8-20-17(11)23/h9-16,19,21H,1-8H2,(H,20,23)
InChIKeyYVKGZLQJKOVDPN-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.36
Rot. Bonds2

About 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one

12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (PubChem CID 176572125) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.

Molecular Properties

Compound Name12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
PubChem CID176572125
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
SMILESO=C1NCC(C2CC2)N2C(C3CCCN3)NC3CC(F)CC1C32
InChIInChI=1S/C17H27FN4O/c18-10-6-11-15-13(7-10)21-16(12-2-1-5-19-12)22(15)14(9-3-4-9)8-20-17(11)23/h9-16,19,21H,1-8H2,(H,20,23)
InChIKeyYVKGZLQJKOVDPN-UHFFFAOYSA-N
XLogP0.36
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
6-Fluoro-2-(3-imidazolidin-1-ylazetidin-1-yl)-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one
CID 176572142
(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 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The IUPAC name of 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one (CID 176572125) is 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one.
What is the SMILES notation for 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The canonical SMILES for 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is O=C1NCC(C2CC2)N2C(C3CCCN3)NC3CC(F)CC1C32.
What is the InChIKey of 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
The InChIKey is YVKGZLQJKOVDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c18-10-6-11-15-13(7-10)21-16(12-2-1-5-19-12)22(15)14(9-3-4-9)8-20-17(11)23/h9-16,19,21H,1-8H2,(H,20,23).
What are the key properties of 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one?
12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one has a molecular weight of 322.43 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopropyl-6-fluoro-2-pyrrolidin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]tridecan-9-one is sourced from PubChem (CID 176572125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).