ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium

C29H43F3N3U- — CID 167493311

IUPACethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium
SMILESCC.CCC.CCC(C)CC(CC)NC1=c2cnccc2=C(c2[c-]cc(C(F)(F)F)cc2)NCC1.[U]
InChIInChI=1S/C24H29F3N3.C3H8.C2H6.U/c1-4-16(3)14-19(5-2)30-22-11-13-29-23(20-10-12-28-15-21(20)22)17-6-8-18(9-7-17)24(25,26)27;1-3-2;1-2;/h6,8-10,12,15-16,19,29-30H,4-5,11,13-14H2,1-3H3;3H2,1-2H3;1-2H3;/q-1;;;
InChIKeyJRTASRNMXKWZDD-UHFFFAOYSA-N
MW728.71 g/mol
LogP6.41
Rot. Bonds7

About ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium

ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium (PubChem CID 167493311) has the molecular formula C29H43F3N3U- and a molecular weight of 728.71 g/mol. Its IUPAC name is ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium.

Molecular Properties

Compound Nameethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium
PubChem CID167493311
Molecular FormulaC29H43F3N3U-
Molecular Weight728.71 g/mol
Exact Mass728.39
IUPAC Nameethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium
SMILESCC.CCC.CCC(C)CC(CC)NC1=c2cnccc2=C(c2[c-]cc(C(F)(F)F)cc2)NCC1.[U]
InChIInChI=1S/C24H29F3N3.C3H8.C2H6.U/c1-4-16(3)14-19(5-2)30-22-11-13-29-23(20-10-12-28-15-21(20)22)17-6-8-18(9-7-17)24(25,26)27;1-3-2;1-2;/h6,8-10,12,15-16,19,29-30H,4-5,11,13-14H2,1-3H3;3H2,1-2H3;1-2H3;/q-1;;;
InChIKeyJRTASRNMXKWZDD-UHFFFAOYSA-N
XLogP6.41
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.71
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium with MolForge

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Related Compounds

N-(3-methylnonan-5-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
CID 167492909
ethane;methylcyclobutane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
CID 167492937
ethane;5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;uranium
CID 167492987
(8aS)-N,N-diethyl-2-[(2R)-2-fluoro-2H-pyridin-5-ylidene]-3,4,4a,5,8,8a-hexahydro-1H-quinolin-6-amine
CID 173518247
3-[[6-(4-cyclopropyl-2-methylbutyl)-1,5-dimethyl-2H-pyridin-3-yl]methyliminomethyl]-2-methyl-1,4-dihydropyridin-4-amine
CID 137247902
3-[[6-(cyclobutylmethyl)-1,5-dimethyl-2H-pyridin-3-yl]methyliminomethyl]-N-methyl-2-(methyliminomethyl)-1,4-dihydropyridin-4-amine
CID 137247920
3-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-N-ethylbuta-1,3-dien-2-amine;3-ethyl-5-(3-fluorobutyl)-2,3-dihydropyridine;molecular hydrogen;hydrofluoride
CID 144096700

Frequently Asked Questions

What is the IUPAC name of ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium?
The IUPAC name of ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium (CID 167493311) is ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium.
What is the SMILES notation for ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium?
The canonical SMILES for ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium is CC.CCC.CCC(C)CC(CC)NC1=c2cnccc2=C(c2[c-]cc(C(F)(F)F)cc2)NCC1.[U].
What is the InChIKey of ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium?
The InChIKey is JRTASRNMXKWZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N3.C3H8.C2H6.U/c1-4-16(3)14-19(5-2)30-22-11-13-29-23(20-10-12-28-15-21(20)22)17-6-8-18(9-7-17)24(25,26)27;1-3-2;1-2;/h6,8-10,12,15-16,19,29-30H,4-5,11,13-14H2,1-3H3;3H2,1-2H3;1-2H3;/q-1;;;.
What are the key properties of ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium?
ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium has a molecular weight of 728.71 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(5-methylheptan-3-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-7,8-dihydro-6H-pyrido[4,3-c]azepin-9-amine;propane;uranium is sourced from PubChem (CID 167493311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).