N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol

C33H51FN4O3 — CID 143464132

IUPACN,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
SMILESCC.CCN(CC)CCOC.Cc1cccc(NC2=NC=CCC(C3C=C(F)C=C(OCC/C=C/CO)CC3)=N2)c1
InChIInChI=1S/C24H28FN3O2.C7H17NO.C2H6/c1-18-7-5-8-21(15-18)27-24-26-12-6-9-23(28-24)19-10-11-22(17-20(25)16-19)30-14-4-2-3-13-29;1-4-8(5-2)6-7-9-3;1-2/h2-3,5-8,12,15-17,19,29H,4,9-11,13-14H2,1H3,(H,26,27);4-7H2,1-3H3;1-2H3/b3-2+;;
InChIKeyOIPBLPFMRIJGHX-WTVBWJGASA-N
MW570.79 g/mol
LogP7.22
Rot. Bonds12

About N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol

N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol (PubChem CID 143464132) has the molecular formula C33H51FN4O3 and a molecular weight of 570.79 g/mol. Its IUPAC name is N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol.

Molecular Properties

Compound NameN,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
PubChem CID143464132
Molecular FormulaC33H51FN4O3
Molecular Weight570.79 g/mol
Exact Mass570.39
IUPAC NameN,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
SMILESCC.CCN(CC)CCOC.Cc1cccc(NC2=NC=CCC(C3C=C(F)C=C(OCC/C=C/CO)CC3)=N2)c1
InChIInChI=1S/C24H28FN3O2.C7H17NO.C2H6/c1-18-7-5-8-21(15-18)27-24-26-12-6-9-23(28-24)19-10-11-22(17-20(25)16-19)30-14-4-2-3-13-29;1-4-8(5-2)6-7-9-3;1-2/h2-3,5-8,12,15-17,19,29H,4,9-11,13-14H2,1H3,(H,26,27);4-7H2,1-3H3;1-2H3/b3-2+;;
InChIKeyOIPBLPFMRIJGHX-WTVBWJGASA-N
XLogP7.22
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.79
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol with MolForge

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Related Compounds

(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
CID 143464133
(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen
CID 143464417
(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen
CID 143464432
(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene
CID 143464418
(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene
CID 143464433

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
The IUPAC name of N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol (CID 143464132) is N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol.
What is the SMILES notation for N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
The canonical SMILES for N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol is CC.CCN(CC)CCOC.Cc1cccc(NC2=NC=CCC(C3C=C(F)C=C(OCC/C=C/CO)CC3)=N2)c1.
What is the InChIKey of N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
The InChIKey is OIPBLPFMRIJGHX-WTVBWJGASA-N. The full InChI is InChI=1S/C24H28FN3O2.C7H17NO.C2H6/c1-18-7-5-8-21(15-18)27-24-26-12-6-9-23(28-24)19-10-11-22(17-20(25)16-19)30-14-4-2-3-13-29;1-4-8(5-2)6-7-9-3;1-2/h2-3,5-8,12,15-17,19,29H,4,9-11,13-14H2,1H3,(H,26,27);4-7H2,1-3H3;1-2H3/b3-2+;;.
What are the key properties of N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol?
N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol has a molecular weight of 570.79 g/mol, XLogP of 7.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol is sourced from PubChem (CID 143464132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).