2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid

C31H31FN4O3 — CID 170383079

IUPAC2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1F)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C31H31FN4O3/c1-19-25-10-11-28-30(19)33-34-36(28)13-4-2-3-5-21-7-9-23(16-27(21)32)31(39)35-14-12-20-6-8-22(15-24(20)18-35)26(25)17-29(37)38/h6-11,15-16,26H,2-5,12-14,17-18H2,1H3,(H,37,38)
InChIKeyITNYDXWCXBGOOA-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.41
Rot. Bonds2

About 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid

2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid (PubChem CID 170383079) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
PubChem CID170383079
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
SMILESCc1c2ccc3c1nnn3CCCCCc1ccc(cc1F)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O
InChIInChI=1S/C31H31FN4O3/c1-19-25-10-11-28-30(19)33-34-36(28)13-4-2-3-5-21-7-9-23(16-27(21)32)31(39)35-14-12-20-6-8-22(15-24(20)18-35)26(25)17-29(37)38/h6-11,15-16,26H,2-5,12-14,17-18H2,1H3,(H,37,38)
InChIKeyITNYDXWCXBGOOA-UHFFFAOYSA-N
XLogP5.41
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid with MolForge

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Related Compounds

2-(32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 146669788
2-[(2S)-17-(difluoromethoxy)-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl]acetic acid
CID 170382793
2-(30-fluoro-32-methyl-20-oxo-8,9,10,18,21-pentazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16(31),17,19(30),24(28),25-decaen-2-yl)acetic acid
CID 170383002
2-(19,34-dimethyl-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid
CID 170383067
2-[(24S)-5,34-dimethyl-2-oxo-1,5,16,17,18-pentazaheptacyclo[23.5.3.23,9.119,23.04,8.016,20.028,32]hexatriaconta-3,6,8,17,19,21,23(34),25(33),26,28(32),35-undecaen-24-yl]acetic acid
CID 166177951
2-[(2S)-20-fluoro-34-methyl-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]acetic acid
CID 170383059
2-(33-methyl-2-oxo-5-oxa-1,15,16,17-tetrazaheptacyclo[22.5.3.23,9.118,22.04,8.015,19.027,31]pentatriaconta-3,8,16,18,20,22(33),24(32),25,27(31),34-decaen-23-yl)acetic acid
CID 146670813
2-(18-fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 146670091
2-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
CID 170383441
2-(32,34-dimethyl-2-oxo-1,14,15,16,34-pentazaheptacyclo[21.5.3.13,6.15,9.117,21.014,18.026,30]tetratriaconta-3,5,7,9(33),15,17,19,21(32),23(31),24,26(30)-undecaen-22-yl)acetic acid
CID 170383454
2-(34-methyl-22-oxo-17-oxa-8,9,10,20,23,32-hexazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18(33),19,21(32),26(30),27-decaen-2-yl)acetic acid
CID 170382977
2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid
CID 170382856

Frequently Asked Questions

What is the IUPAC name of 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
The IUPAC name of 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid (CID 170383079) is 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid.
What is the SMILES notation for 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
The canonical SMILES for 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid is Cc1c2ccc3c1nnn3CCCCCc1ccc(cc1F)C(=O)N1CCc3ccc(cc3C1)C2CC(=O)O.
What is the InChIKey of 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
The InChIKey is ITNYDXWCXBGOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-19-25-10-11-28-30(19)33-34-36(28)13-4-2-3-5-21-7-9-23(16-27(21)32)31(39)35-14-12-20-6-8-22(15-24(20)18-35)26(25)17-29(37)38/h6-11,15-16,26H,2-5,12-14,17-18H2,1H3,(H,37,38).
What are the key properties of 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid?
2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid has a molecular weight of 526.61 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-fluoro-32-methyl-20-oxo-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid is sourced from PubChem (CID 170383079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).