(2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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

C26H31FN6O2 — CID 154969815

IUPAC(2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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
SMILESCN1CCCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIInChI=1S/C26H31FN6O2/c1-30-10-4-5-14-35-22-9-8-18(27)15-19(22)26(34)32-13-3-2-7-21(32)20-16-24-28-23(31-11-6-12-31)17-25(30)33(24)29-20/h8-9,15-17,21H,2-7,10-14H2,1H3/t21-/m0/s1
InChIKeyMHQSGZLERONLEJ-NRFANRHFSA-N
MW478.57 g/mol
LogP4.05
Rot. Bonds1

About (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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

(2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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 (PubChem CID 154969815) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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.

Molecular Properties

Compound Name(2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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
PubChem CID154969815
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name(2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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
SMILESCN1CCCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIInChI=1S/C26H31FN6O2/c1-30-10-4-5-14-35-22-9-8-18(27)15-19(22)26(34)32-13-3-2-7-21(32)20-16-24-28-23(31-11-6-12-31)17-25(30)33(24)29-20/h8-9,15-17,21H,2-7,10-14H2,1H3/t21-/m0/s1
InChIKeyMHQSGZLERONLEJ-NRFANRHFSA-N
XLogP4.05
TPSA66.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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 with MolForge

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Related Compounds

(2S)-24-(3-aminocyclobutyl)-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 154969936
24-(Azetidin-1-yl)-11-chloro-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 162649228
24-(Azetidin-1-yl)-11,21-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 162655224
(2S)-19-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,16-trimethyl-11-oxa-3,16,20,22,23-pentazatetracyclo[19.2.1.05,10.017,22]tetracosa-1(23),5(10),6,8,17,19,21(24)-heptaen-4-one
CID 156020277
(2S)-11-fluoro-24-(3-hydroxyazetidin-1-yl)-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 162650136
(2S)-24-(azetidin-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 162651507
(2S)-11-fluoro-24-(3-hydroxycyclobutyl)-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 162653069
(2S)-24-(3-hydroxycyclobutyl)-11,21-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 162661231
(2S)-24-(azetidin-1-yl)-11-fluoro-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 154969807
(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
(2S)-24-(azetidin-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)-heptaen-8-one
CID 154969946
(2S)-24-(azetidin-1-yl)-11-fluoro-21-methyl-17-(trifluoromethyl)-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 154970011

Frequently Asked Questions

What is the IUPAC name of (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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?
The IUPAC name of (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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 154969815) is (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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.
What is the SMILES notation for (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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?
The canonical SMILES for (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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 is CN1CCCCOc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2.
What is the InChIKey of (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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?
The InChIKey is MHQSGZLERONLEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-30-10-4-5-14-35-22-9-8-18(27)15-19(22)26(34)32-13-3-2-7-21(32)20-16-24-28-23(31-11-6-12-31)17-25(30)33(24)29-20/h8-9,15-17,21H,2-7,10-14H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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?
(2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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 has a molecular weight of 478.57 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-23-(azetidin-1-yl)-11-fluoro-20-methyl-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 is sourced from PubChem (CID 154969815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).