(2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione

C27H32FN7O3 — CID 154969863

IUPAC(2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione
SMILESCN1CCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC1=O
InChIInChI=1S/C27H32FN7O3/c1-31-12-13-32(2)26(36)17-38-22-8-7-18(28)14-19(22)27(37)34-11-4-3-6-21(34)20-15-24-29-23(33-9-5-10-33)16-25(31)35(24)30-20/h7-8,14-16,21H,3-6,9-13,17H2,1-2H3/t21-/m0/s1
InChIKeyAOCKQJYVQIFDFU-NRFANRHFSA-N
MW521.60 g/mol
LogP2.73
Rot. Bonds1

About (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione

(2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione (PubChem CID 154969863) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione.

Molecular Properties

Compound Name(2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione
PubChem CID154969863
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name(2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione
SMILESCN1CCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC1=O
InChIInChI=1S/C27H32FN7O3/c1-31-12-13-32(2)26(36)17-38-22-8-7-18(28)14-19(22)27(37)34-11-4-3-6-21(34)20-15-24-29-23(33-9-5-10-33)16-25(31)35(24)30-20/h7-8,14-16,21H,3-6,9-13,17H2,1-2H3/t21-/m0/s1
InChIKeyAOCKQJYVQIFDFU-NRFANRHFSA-N
XLogP2.73
TPSA86.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione?
The IUPAC name of (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione (CID 154969863) is (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione.
What is the SMILES notation for (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione?
The canonical SMILES for (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione is CN1CCN(C)c2cc(N3CCC3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(F)ccc2OCC1=O.
What is the InChIKey of (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione?
The InChIKey is AOCKQJYVQIFDFU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-31-12-13-32(2)26(36)17-38-22-8-7-18(28)14-19(22)27(37)34-11-4-3-6-21(34)20-15-24-29-23(33-9-5-10-33)16-25(31)35(24)30-20/h7-8,14-16,21H,3-6,9-13,17H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione?
(2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione has a molecular weight of 521.60 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-24-(azetidin-1-yl)-11-fluoro-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)-heptaene-8,17-dione is sourced from PubChem (CID 154969863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).