(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C29H29FN4O3S — CID 153485451

IUPAC(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C29H29FN4O3S/c1-4-38(35,36)16-20-13-18(11-12-31-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26-19(15-32-37-26)14-29(23,3)27(22)34-28/h5-8,11-13,15,17,23H,4,9-10,14,16H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyYJJINXUQHMFUBK-QZZDXIJXSA-N
MW532.64 g/mol
LogP5.45
Rot. Bonds5

About (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 153485451) has the molecular formula C29H29FN4O3S and a molecular weight of 532.64 g/mol. Its IUPAC name is (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID153485451
Molecular FormulaC29H29FN4O3S
Molecular Weight532.64 g/mol
Exact Mass532.19
IUPAC Name(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C29H29FN4O3S/c1-4-38(35,36)16-20-13-18(11-12-31-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26-19(15-32-37-26)14-29(23,3)27(22)34-28/h5-8,11-13,15,17,23H,4,9-10,14,16H2,1-3H3/t17-,23-,29-/m1/s1
InChIKeyYJJINXUQHMFUBK-QZZDXIJXSA-N
XLogP5.45
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 153485451) is (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is CCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is YJJINXUQHMFUBK-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H29FN4O3S/c1-4-38(35,36)16-20-13-18(11-12-31-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26-19(15-32-37-26)14-29(23,3)27(22)34-28/h5-8,11-13,15,17,23H,4,9-10,14,16H2,1-3H3/t17-,23-,29-/m1/s1.
What are the key properties of (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 532.64 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 153485451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).