(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone

C18H22F2N4O — CID 131690525

IUPAC(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2Cc3cnc(N4CCCC4)nc3C2C1
InChIInChI=1S/C18H22F2N4O/c19-18(20)6-13(7-18)16(25)24-9-12-5-11-8-21-17(23-3-1-2-4-23)22-15(11)14(12)10-24/h8,12-14H,1-7,9-10H2
InChIKeyYQCNGOBHNQCIIG-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.22
Rot. Bonds2

About (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone

(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone (PubChem CID 131690525) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
PubChem CID131690525
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CC2Cc3cnc(N4CCCC4)nc3C2C1
InChIInChI=1S/C18H22F2N4O/c19-18(20)6-13(7-18)16(25)24-9-12-5-11-8-21-17(23-3-1-2-4-23)22-15(11)14(12)10-24/h8,12-14H,1-7,9-10H2
InChIKeyYQCNGOBHNQCIIG-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone with MolForge

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Related Compounds

(3,3-difluorocyclobutyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131684804
(4-methylcyclohexyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690528
(5-cyclopropyl-1,2-oxazol-3-yl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131690643
(4-methylcyclohexyl)-(10-pyrrolidin-1-yl-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone
CID 131685019
2-cyclopropyl-1-[(2S,6R)-7,7-dioxo-12-pyrrolidin-1-yl-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethanone
CID 124794721
(3-methylcyclobutyl)-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methanone
CID 131689666
(3,3-difluorocyclobutyl)-[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154581342
6-[5-(3,3-difluorocyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146080045
(3,3-difluorocyclobutyl)-piperidin-1-ylmethanone
CID 131196465
2-(1-hydroxycyclobutyl)-1-[10-(4-methylpiperidin-1-yl)-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]ethanone
CID 131689661
2-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 67542092
(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
CID 131696843

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone (CID 131690525) is (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone is O=C(C1CC(F)(F)C1)N1CC2Cc3cnc(N4CCCC4)nc3C2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
The InChIKey is YQCNGOBHNQCIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c19-18(20)6-13(7-18)16(25)24-9-12-5-11-8-21-17(23-3-1-2-4-23)22-15(11)14(12)10-24/h8,12-14H,1-7,9-10H2.
What are the key properties of (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone?
(3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone has a molecular weight of 348.40 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(11-pyrrolidin-1-yl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl)methanone is sourced from PubChem (CID 131690525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).