4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one

C29H38N2O3S — CID 123606871

IUPAC4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one
SMILESCC1=C2C(=O)C34C2C1CCC3C12COC4(O)C(C)C1C(C)(C)Cc1sc(N3CCCCCC3)nc12
InChIInChI=1S/C29H38N2O3S/c1-15-17-9-10-19-27-14-34-29(33,28(19)21(17)20(15)24(28)32)16(2)22(27)26(3,4)13-18-23(27)30-25(35-18)31-11-7-5-6-8-12-31/h16-17,19,21-22,33H,5-14H2,1-4H3
InChIKeyKLQKADIMHWBZRK-UHFFFAOYSA-N
MW494.70 g/mol
LogP4.87
Rot. Bonds1

About 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one

4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one (PubChem CID 123606871) has the molecular formula C29H38N2O3S and a molecular weight of 494.70 g/mol. Its IUPAC name is 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one
PubChem CID123606871
Molecular FormulaC29H38N2O3S
Molecular Weight494.70 g/mol
Exact Mass494.26
IUPAC Name4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one
SMILESCC1=C2C(=O)C34C2C1CCC3C12COC4(O)C(C)C1C(C)(C)Cc1sc(N3CCCCCC3)nc12
InChIInChI=1S/C29H38N2O3S/c1-15-17-9-10-19-27-14-34-29(33,28(19)21(17)20(15)24(28)32)16(2)22(27)26(3,4)13-18-23(27)30-25(35-18)31-11-7-5-6-8-12-31/h16-17,19,21-22,33H,5-14H2,1-4H3
InChIKeyKLQKADIMHWBZRK-UHFFFAOYSA-N
XLogP4.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one?
The IUPAC name of 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one (CID 123606871) is 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one.
What is the SMILES notation for 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one?
The canonical SMILES for 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one is CC1=C2C(=O)C34C2C1CCC3C12COC4(O)C(C)C1C(C)(C)Cc1sc(N3CCCCCC3)nc12.
What is the InChIKey of 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one?
The InChIKey is KLQKADIMHWBZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3S/c1-15-17-9-10-19-27-14-34-29(33,28(19)21(17)20(15)24(28)32)16(2)22(27)26(3,4)13-18-23(27)30-25(35-18)31-11-7-5-6-8-12-31/h16-17,19,21-22,33H,5-14H2,1-4H3.
What are the key properties of 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one?
4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one has a molecular weight of 494.70 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-11-hydroxy-8,8,10,15-tetramethyl-21-oxa-5-thia-3-azaheptacyclo[9.8.2.112,14.01,9.02,6.012,19.013,16]docosa-2(6),3,14-trien-22-one is sourced from PubChem (CID 123606871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).