(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide

C17H21F2N5O2 — CID 131696843

IUPAC(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
SMILESO=C(NC1CC1)c1nnc2n1CC[C@@H]1CN(C(=O)C3CC(F)(F)C3)C[C@@H]21
InChIInChI=1S/C17H21F2N5O2/c18-17(19)5-10(6-17)16(26)23-7-9-3-4-24-13(12(9)8-23)21-22-14(24)15(25)20-11-1-2-11/h9-12H,1-8H2,(H,20,25)/t9-,12-/m1/s1
InChIKeyCBBAMPNWHKMAPY-BXKDBHETSA-N
MW365.38 g/mol
LogP1.16
Rot. Bonds3

About (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide

(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide (PubChem CID 131696843) has the molecular formula C17H21F2N5O2 and a molecular weight of 365.38 g/mol. Its IUPAC name is (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
PubChem CID131696843
Molecular FormulaC17H21F2N5O2
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Name(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
SMILESO=C(NC1CC1)c1nnc2n1CC[C@@H]1CN(C(=O)C3CC(F)(F)C3)C[C@@H]21
InChIInChI=1S/C17H21F2N5O2/c18-17(19)5-10(6-17)16(26)23-7-9-3-4-24-13(12(9)8-23)21-22-14(24)15(25)20-11-1-2-11/h9-12H,1-8H2,(H,20,25)/t9-,12-/m1/s1
InChIKeyCBBAMPNWHKMAPY-BXKDBHETSA-N
XLogP1.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide with MolForge

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Related Compounds

(3,3-difluorocyclobutyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 172646215
(3,3-difluorocyclobutyl)-piperidin-1-ylmethanone
CID 131196465
(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
(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131686836
1-(3,3-difluorocyclobutanecarbonyl)-4-methylpiperidine-3-carboxylic acid
CID 128922387
5-cyclobutyl-N-cyclopropyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670417
(3,3-difluorocyclobutyl)-[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154581342
5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670433
[(3R,4R)-3-tert-butyl-4-fluoropyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone
CID 155261572
[(3S)-3-aminopiperidin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 166595294
(3aR,6aS)-N-cyclopropyl-5-(3-hydroxycyclobutanecarbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131686765
N-cyclopropyl-1-(3-methylpiperidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 109072939

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
The IUPAC name of (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) is (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
The canonical SMILES for (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide is O=C(NC1CC1)c1nnc2n1CC[C@@H]1CN(C(=O)C3CC(F)(F)C3)C[C@@H]21.
What is the InChIKey of (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
The InChIKey is CBBAMPNWHKMAPY-BXKDBHETSA-N. The full InChI is InChI=1S/C17H21F2N5O2/c18-17(19)5-10(6-17)16(26)23-7-9-3-4-24-13(12(9)8-23)21-22-14(24)15(25)20-11-1-2-11/h9-12H,1-8H2,(H,20,25)/t9-,12-/m1/s1.
What are the key properties of (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
(1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide has a molecular weight of 365.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-N-cyclopropyl-11-(3,3-difluorocyclobutanecarbonyl)-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide is sourced from PubChem (CID 131696843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).