(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

C27H31FN6O4 — CID 162653069

IUPAC(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
SMILESCN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc1n3n2
InChIInChI=1S/C27H31FN6O4/c1-32-9-7-29-25(36)15-38-23-6-5-17(28)12-19(23)27(37)33-8-3-2-4-22(33)21-13-24-30-20(16-10-18(35)11-16)14-26(32)34(24)31-21/h5-6,12-14,16,18,22,35H,2-4,7-11,15H2,1H3,(H,29,36)/t16?,18?,22-/m0/s1
InChIKeyPGDBMHWJGSNAOS-QRFVXNFXSA-N
MW522.58 g/mol
LogP2.42
Rot. Bonds1

About (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

(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 (PubChem CID 162653069) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162653069
Molecular FormulaC27H31FN6O4
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name(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
SMILESCN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc1n3n2
InChIInChI=1S/C27H31FN6O4/c1-32-9-7-29-25(36)15-38-23-6-5-17(28)12-19(23)27(37)33-8-3-2-4-22(33)21-13-24-30-20(16-10-18(35)11-16)14-26(32)34(24)31-21/h5-6,12-14,16,18,22,35H,2-4,7-11,15H2,1H3,(H,29,36)/t16?,18?,22-/m0/s1
InChIKeyPGDBMHWJGSNAOS-QRFVXNFXSA-N
XLogP2.42
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc1n3n2.
What is the InChIKey of (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?
The InChIKey is PGDBMHWJGSNAOS-QRFVXNFXSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-32-9-7-29-25(36)15-38-23-6-5-17(28)12-19(23)27(37)33-8-3-2-4-22(33)21-13-24-30-20(16-10-18(35)11-16)14-26(32)34(24)31-21/h5-6,12-14,16,18,22,35H,2-4,7-11,15H2,1H3,(H,29,36)/t16?,18?,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.58 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162653069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).