(Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

C34H38FN5O3S — CID 143457624

IUPAC(Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESC/C=N/C(C)=C\NC.CSc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C28H26FN3O3S.C6H12N2/c1-31-11-5-8-18(31)9-10-30-28(34)20-15-32-22-12-16-6-3-4-7-17(16)13-23(22)35-26-24(32)19(25(20)33)14-21(29)27(26)36-2;1-4-8-6(2)5-7-3/h3-4,6-7,12-15,18H,5,8-11H2,1-2H3,(H,30,34);4-5,7H,1-3H3/b;6-5-,8-4+
InChIKeySUXZFYSXQCNZFC-WHYVDUFGSA-N
MW615.78 g/mol
LogP6.48
Rot. Bonds7

About (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide

(Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (PubChem CID 143457624) has the molecular formula C34H38FN5O3S and a molecular weight of 615.78 g/mol. Its IUPAC name is (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.

Molecular Properties

Compound Name(Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
PubChem CID143457624
Molecular FormulaC34H38FN5O3S
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name(Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
SMILESC/C=N/C(C)=C\NC.CSc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3
InChIInChI=1S/C28H26FN3O3S.C6H12N2/c1-31-11-5-8-18(31)9-10-30-28(34)20-15-32-22-12-16-6-3-4-7-17(16)13-23(22)35-26-24(32)19(25(20)33)14-21(29)27(26)36-2;1-4-8-6(2)5-7-3/h3-4,6-7,12-15,18H,5,8-11H2,1-2H3,(H,30,34);4-5,7H,1-3H3/b;6-5-,8-4+
InChIKeySUXZFYSXQCNZFC-WHYVDUFGSA-N
XLogP6.48
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The IUPAC name of (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide (CID 143457624) is (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide.
What is the SMILES notation for (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The canonical SMILES for (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is C/C=N/C(C)=C\NC.CSc1c(F)cc2c(=O)c(C(=O)NCCC3CCCN3C)cn3c2c1Oc1cc2ccccc2cc1-3.
What is the InChIKey of (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
The InChIKey is SUXZFYSXQCNZFC-WHYVDUFGSA-N. The full InChI is InChI=1S/C28H26FN3O3S.C6H12N2/c1-31-11-5-8-18(31)9-10-30-28(34)20-15-32-22-12-16-6-3-4-7-17(16)13-23(22)35-26-24(32)19(25(20)33)14-21(29)27(26)36-2;1-4-8-6(2)5-7-3/h3-4,6-7,12-15,18H,5,8-11H2,1-2H3,(H,30,34);4-5,7H,1-3H3/b;6-5-,8-4+.
What are the key properties of (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide?
(Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide has a molecular weight of 615.78 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide is sourced from PubChem (CID 143457624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).