(1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

C19H27FN2 — CID 51356859

IUPAC(1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCF)CC3
InChIInChI=1S/C19H27FN2/c20-9-3-10-22-11-8-19-7-2-1-4-16(19)18(22)12-14-5-6-15(21)13-17(14)19/h5-6,13,16,18H,1-4,7-12,21H2/t16-,18+,19+/m0/s1
InChIKeyPAHGBJQJOHNEAG-QXAKKESOSA-N
MW302.44 g/mol
LogP3.69
Rot. Bonds3

About (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine

(1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (PubChem CID 51356859) has the molecular formula C19H27FN2 and a molecular weight of 302.44 g/mol. Its IUPAC name is (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.

Molecular Properties

Compound Name(1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
PubChem CID51356859
Molecular FormulaC19H27FN2
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Name(1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
SMILESNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCF)CC3
InChIInChI=1S/C19H27FN2/c20-9-3-10-22-11-8-19-7-2-1-4-16(19)18(22)12-14-5-6-15(21)13-17(14)19/h5-6,13,16,18H,1-4,7-12,21H2/t16-,18+,19+/m0/s1
InChIKeyPAHGBJQJOHNEAG-QXAKKESOSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1S,9R,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 23307193
(1R,9R,10R)-16-pentyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 15177921
N-[(1R,12R,13R)-20-(3-fluoropropyl)-7-thia-5,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),5,9-tetraen-6-yl]acetamide
CID 51353742
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 5126295
(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22525245
(1R,9R,10R)-17-[2-(2-hydroxyethoxy)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 5486109
(1S,9S,10R)-17-[2-(4-methylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 6916727
(1S,9S,10R)-17-(3-anilinopropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 6916704

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The IUPAC name of (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine (CID 51356859) is (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine.
What is the SMILES notation for (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The canonical SMILES for (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCF)CC3.
What is the InChIKey of (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
The InChIKey is PAHGBJQJOHNEAG-QXAKKESOSA-N. The full InChI is InChI=1S/C19H27FN2/c20-9-3-10-22-11-8-19-7-2-1-4-16(19)18(22)12-14-5-6-15(21)13-17(14)19/h5-6,13,16,18H,1-4,7-12,21H2/t16-,18+,19+/m0/s1.
What are the key properties of (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine?
(1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine has a molecular weight of 302.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-(3-fluoropropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine is sourced from PubChem (CID 51356859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).