10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine

C30H26ClFN4 — CID 169292381

IUPAC10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine
SMILESCn1cncc1C1(NCCF)c2ccc(Cl)c(c2)CCc2cccc(c2)-c2nccc3ccc1cc23
InChIInChI=1S/C30H26ClFN4/c1-36-19-33-18-28(36)30(35-14-12-32)24-9-10-27(31)22(16-24)6-5-20-3-2-4-23(15-20)29-26-17-25(30)8-7-21(26)11-13-34-29/h2-4,7-11,13,15-19,35H,5-6,12,14H2,1H3
InChIKeyGSDWMQYCIXFQJW-UHFFFAOYSA-N
MW497.02 g/mol
LogP6.24
Rot. Bonds4

About 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine

10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine (PubChem CID 169292381) has the molecular formula C30H26ClFN4 and a molecular weight of 497.02 g/mol. Its IUPAC name is 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine.

Molecular Properties

Compound Name10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine
PubChem CID169292381
Molecular FormulaC30H26ClFN4
Molecular Weight497.02 g/mol
Exact Mass496.18
IUPAC Name10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine
SMILESCn1cncc1C1(NCCF)c2ccc(Cl)c(c2)CCc2cccc(c2)-c2nccc3ccc1cc23
InChIInChI=1S/C30H26ClFN4/c1-36-19-33-18-28(36)30(35-14-12-32)24-9-10-27(31)22(16-24)6-5-20-3-2-4-23(15-20)29-26-17-25(30)8-7-21(26)11-13-34-29/h2-4,7-11,13,15-19,35H,5-6,12,14H2,1H3
InChIKeyGSDWMQYCIXFQJW-UHFFFAOYSA-N
XLogP6.24
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine?
The IUPAC name of 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine (CID 169292381) is 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine.
What is the SMILES notation for 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine?
The canonical SMILES for 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine is Cn1cncc1C1(NCCF)c2ccc(Cl)c(c2)CCc2cccc(c2)-c2nccc3ccc1cc23.
What is the InChIKey of 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine?
The InChIKey is GSDWMQYCIXFQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4/c1-36-19-33-18-28(36)30(35-14-12-32)24-9-10-27(31)22(16-24)6-5-20-3-2-4-23(15-20)29-26-17-25(30)8-7-21(26)11-13-34-29/h2-4,7-11,13,15-19,35H,5-6,12,14H2,1H3.
What are the key properties of 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine?
10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine has a molecular weight of 497.02 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine is sourced from PubChem (CID 169292381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).