N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide

C27H28FN5O — CID 177299878

IUPACN-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide
SMILESCc1[nH]nc2ccc3nc(-c4ccc(C(=O)NCCN(C)C)cc4F)c4c(c3c12)C1CCC4C1
InChIInChI=1S/C27H28FN5O/c1-14-22-21(32-31-14)9-8-20-25(22)23-15-4-5-16(12-15)24(23)26(30-20)18-7-6-17(13-19(18)28)27(34)29-10-11-33(2)3/h6-9,13,15-16H,4-5,10-12H2,1-3H3,(H,29,34)(H,31,32)
InChIKeyAAMXKBLJHVQEAL-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.88
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide

N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide (PubChem CID 177299878) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide
PubChem CID177299878
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC NameN-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide
SMILESCc1[nH]nc2ccc3nc(-c4ccc(C(=O)NCCN(C)C)cc4F)c4c(c3c12)C1CCC4C1
InChIInChI=1S/C27H28FN5O/c1-14-22-21(32-31-14)9-8-20-25(22)23-15-4-5-16(12-15)24(23)26(30-20)18-7-6-17(13-19(18)28)27(34)29-10-11-33(2)3/h6-9,13,15-16H,4-5,10-12H2,1-3H3,(H,29,34)(H,31,32)
InChIKeyAAMXKBLJHVQEAL-UHFFFAOYSA-N
XLogP4.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-6-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-3-carboxamide
CID 177299934
N-[2-(dimethylamino)ethyl]-6-(5-fluoro-1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-3-carboxamide
CID 177299929
N-[2-(dimethylamino)ethyl]-5-(1-methyl-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-2-carboxamide
CID 177299967
N-[2-(dimethylamino)ethyl]-4-(4-ethanimidoyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-2(11),3,5,7,9-pentaen-10-yl)benzamide;(3E)-N,3,4-trimethylhexa-3,5-dien-2-imine
CID 170610453
4-bromo-N-[2-(dimethylamino)ethyl]-3,5-difluorobenzamide
CID 172646665
N-[2-[cyclohexyl(methylsulfonyl)amino]ethyl]-3,4-difluorobenzamide
CID 113065838
N-[2-(dimethylamino)ethyl]-4-[8,9-dimethyl-1-(2-pyridin-4-ylethynyl)-2H-pyrazolo[4,3-f]quinolin-7-yl]benzamide
CID 177299962
N-[2-(dimethylamino)ethyl]-4-[1-(2-pyridin-4-ylethynyl)-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridin-7-yl]benzamide
CID 177299904
N-[2-(dimethylamino)ethyl]-4-[17-(2-pyridin-4-ylethynyl)-10,15,16-triazatetracyclo[9.7.0.02,8.014,18]octadeca-1(11),2(8),9,12,14,17-hexaen-9-yl]benzamide
CID 177299982
3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86949267
N-[2-(dimethylamino)ethyl]-2-fluoropyridine-4-carboxamide
CID 61294521
N-[3-(dimethylamino)propyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4062520

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide (CID 177299878) is N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide is Cc1[nH]nc2ccc3nc(-c4ccc(C(=O)NCCN(C)C)cc4F)c4c(c3c12)C1CCC4C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide?
The InChIKey is AAMXKBLJHVQEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-14-22-21(32-31-14)9-8-20-25(22)23-15-4-5-16(12-15)24(23)26(30-20)18-7-6-17(13-19(18)28)27(34)29-10-11-33(2)3/h6-9,13,15-16H,4-5,10-12H2,1-3H3,(H,29,34)(H,31,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide?
N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide has a molecular weight of 457.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-fluoro-4-(5-methyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-2(14),3(11),4,7,9,12-hexaen-13-yl)benzamide is sourced from PubChem (CID 177299878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).