2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine

C30H40FN7 — CID 154969992

IUPAC2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine
SMILESC=C1c2cc(F)ccc2CCCCCN(CCN)c2cc(N3CCCC3)nc3cc(nn23)C2CCCCN12
InChIInChI=1S/C30H40FN7/c1-22-25-19-24(31)12-11-23(25)9-3-2-5-16-36(18-13-32)30-21-28(35-14-7-8-15-35)33-29-20-26(34-38(29)30)27-10-4-6-17-37(22)27/h11-12,19-21,27H,1-10,13-18,32H2
InChIKeyNHXDKFAZIDSYBU-UHFFFAOYSA-N
MW517.70 g/mol
LogP5.16
Rot. Bonds3

About 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine

2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine (PubChem CID 154969992) has the molecular formula C30H40FN7 and a molecular weight of 517.70 g/mol. Its IUPAC name is 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine.

Molecular Properties

Compound Name2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine
PubChem CID154969992
Molecular FormulaC30H40FN7
Molecular Weight517.70 g/mol
Exact Mass517.33
IUPAC Name2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine
SMILESC=C1c2cc(F)ccc2CCCCCN(CCN)c2cc(N3CCCC3)nc3cc(nn23)C2CCCCN12
InChIInChI=1S/C30H40FN7/c1-22-25-19-24(31)12-11-23(25)9-3-2-5-16-36(18-13-32)30-21-28(35-14-7-8-15-35)33-29-20-26(34-38(29)30)27-10-4-6-17-37(22)27/h11-12,19-21,27H,1-10,13-18,32H2
InChIKeyNHXDKFAZIDSYBU-UHFFFAOYSA-N
XLogP5.16
TPSA65.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine with MolForge

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Related Compounds

11-chloro-20-(2-methoxyethyl)-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 154970131
(2S)-24-(azetidin-1-yl)-11,21-dimethyl-8-methylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene
CID 166814357
23-(3-aminopyrrolidin-1-yl)-20-ethyl-11-fluoro-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383069
11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969797
24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 167383085
24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione
CID 154969668
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 162645747
(2S)-20-(azetidin-1-yl)-9-(4-fluorophenyl)-9,17-dimethyl-7,11,14,17,21,23,24-heptazatetracyclo[20.2.1.02,7.018,23]pentacosa-1(24),18,20,22(25)-tetraene-8,13-dione
CID 154970361
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-17,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969758
24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969932
4-[5-(azetidin-1-yl)-2-[1-[3-methyl-5-(trifluoromethyl)-2H-quinazolin-4-yl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 162612371
3-[(2S)-11-tert-butyl-21-methyl-8,17-dimethylidene-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-24-yl]cyclobutan-1-ol
CID 166814444

Frequently Asked Questions

What is the IUPAC name of 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine?
The IUPAC name of 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine (CID 154969992) is 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine.
What is the SMILES notation for 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine?
The canonical SMILES for 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine is C=C1c2cc(F)ccc2CCCCCN(CCN)c2cc(N3CCCC3)nc3cc(nn23)C2CCCCN12.
What is the InChIKey of 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine?
The InChIKey is NHXDKFAZIDSYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7/c1-22-25-19-24(31)12-11-23(25)9-3-2-5-16-36(18-13-32)30-21-28(35-14-7-8-15-35)33-29-20-26(34-38(29)30)27-10-4-6-17-37(22)27/h11-12,19-21,27H,1-10,13-18,32H2.
What are the key properties of 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine?
2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine has a molecular weight of 517.70 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-fluoro-8-methylidene-23-pyrrolidin-1-yl-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-20-yl)ethanamine is sourced from PubChem (CID 154969992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).